Descriptor values

## C27H32O15_1595688851982

MDL molfile
Descriptor text file ("|" delimited, data listed in rows)

##
1. Constitutional Descriptors

Parameter | Value | Definition
--- | --- | ---
MW | 596,5900 | Molecular weight
AMW | 8,0620 | Average molecular weight
Sv | 44,2414 | Sum of atomic van der Waals volumes (scaled on Carbon atom)
Se | 77,0473 | Sum of atomic Sanderson electronegativities (scaled on Carbon atom)
Sp | 46,0000 | Sum of atomic polarizabilities (scaled on Carbon atom)
Ss | 125,6667 | Sum of Kier-Hall electrotopological states
Mv | 0,5979 | Mean atomic van der Waals volume (scaled on Carbon atom)
Me | 1,0412 | Mean atomic Sanderson electronegativity (scaled on Carbon atom)
Mp | 0,6216 | Mean atomic polarizability (scaled on Carbon atom)
Ms | 2,9921 | Mean electrotopological state
nAT | 74,0000 | Number of atoms
nSK | 42,0000 | Number of non-H atoms
nBT | 78,0000 | Number of bonds
nBO | 46,0000 | Number of non-H bonds
nBM | 13,0000 | Number of multiple bonds
SCBO | 53,0000 | Sum of conventional bond orders (H-depleted)
ARR | 0,2609 | Aromatic ratio
nCIC | 5,0000 | Number of rings
nCIR | 6,0000 | Number of circuits
nDB | 1,0000 | Number of double bonds
nTB | 0,0000 | Number of triple bonds
nAB | 12,0000 | Number of aromatic bonds
nH | 32,0000 | Number of Hydrogen atoms
nC | 27,0000 | Number of Carbon atoms
nN | 0,0000 | Number of Nitrogen atoms
nO | 15,0000 | Number of Oxygen atoms
nP | 0,0000 | Number of Phosphorous atoms
nS | 0,0000 | Number of Sulfur atoms
nF | 0,0000 | Number of Fluorine atoms
nCL | 0,0000 | Number of Chlorine atoms
nBR | 0,0000 | Number of Bromine atoms
nI | 0,0000 | Number of Iodine atoms
nB | 0,0000 | Number of Boron atoms
nX | 0,0000 | Number of halogen atoms
nR03 | 0,0000 | Number of 3-membered rings
nR04 | 0,0000 | Number of 4-membered rings
nR05 | 0,0000 | Number of 5-membered rings
nR06 | 5,0000 | Number of 6-membered rings
nR07 | 0,0000 | Number of 7-membered rings
nR08 | 0,0000 | Number of 8-membered rings
nR09 | 0,0000 | Number of 9-membered rings
nR10 | 1,0000 | Number of 10-membered rings
nR11 | 0,0000 | Number of 11-membered rings
nR12 | 0,0000 | Number of 12-membered rings
nBnz | 2,0000 | Number of benzene-like rings

##
2. Chi Connectivity Indices

Length | xp | xc | xpc | xch | xvp | xvc | xvpc | xvch
--- | --- | --- | --- | --- | --- | --- | --- | ---
0 | 30,6181 |  |  |  | 21,8339 |  |  |
1 | 19,9032 |  |  |  | 13,1216 |  |  |
2 | 18,6333 |  |  |  | 10,5530 |  |  |
3 | 17,3935 | 3,4722 |  | 0,0000 | 8,0020 | 1,5409 |  | 0,0000
4 | 14,2389 | 0,0000 | 9,8789 | 0,0000 | 5,6658 | 0,0000 | 3,3707 | 0,0000
5 | 11,5854 |  |  | 0,0000 | 4,1129 |  |  | 0,0000
6 | 9,1836 |  |  | 0,2666 | 2,6399 |  |  | 0,1166
7 | 6,6014 |  |  | 0,0000 | 1,6691 |  |  | 0,0000
8 | 4,9056 |  |  | 0,0000 | 1,0967 |  |  | 0,0000
9 | 3,7005 |  |  | 0,0000 | 0,7217 |  |  | 0,0000
10 | 2,7327 |  |  | 0,0062 | 0,4616 |  |  | 0,0013

Parameter | Value
--- | ---
knotp | -6,4066
knotpv | -1,8298

##
3. Kappa Shape Indices

Length | Kappa | Kappa Alpha
--- | --- | ---
1 | 33,3658 | 31,0106
2 | 13,3878 | 11,9249
3 | 5,9977 | 5,2070

Parameter | Value
--- | ---
phia | 8,8047

##
4. III. Electrotopological State Indices

Estates for each atom

Parameter | Estate | Count
--- | --- | ---
SssCH2 | -2,0415 | 3.0
SaaCH | 5,6155 | 4.0
SsssCH | -19,0388 | 11.0
SdssC | -0,7468 | 1.0
SsaaC | -3,8060 | 8.0
SsOH | 114,9416 | 11.0
SdO | 13,5388 | 1.0
SssO | 17,2039 | 3.0
SHsOH | 31,0636 |
SHother | 25,5390 |
Hmax | 3,0494 |
Gmax | 13,5388 |
Hmin | 1,1457 |
Gmin | -2,0096 |

##
5. Fragments

Assigned fragments for each atom

Fragment | Count
--- | ---
-C(=O)- [aromatic attach] | 1.0
-CH2- [aliphatic attach] | 3.0
-CH< [aliphatic attach] | 8.0
-CH< [aromatic attach] | 3.0
-O- [aliphatic attach] | 2.0
-O- [aromatic attach] | 1.0
-OH [aliphatic attach] | 8.0
-OH [aromatic attach] | 3.0
AC | 8.0
ACH | 4.0

##
6. 2D Molecular Properties

Parameter | Value
--- | ---
numHBa | 15,0000
numHBd | 11,0000
numwHBd | 0,0000
SHHBa | 145,6843
SHHBd | 31,0636
SHwHBd | 0,0000
Qs | 7,3351
Qv | 0,7111
Qsv | 0,4921

##
7. Information Indexes

Parameter | Value | Definition
--- | --- | ---
ic | 4,0000 | Information content
si | 5,2971 | Mean information content or Shannon’s entropy
ib | 44,5993 | Information bond index
I | 222,4773 | Total information content
maxic | 226,4773 | Maximum information content
ssi | 0,9823 | Standardized Shannon Information or standardized information content
R | 0,0177 | Brillouin redundancy index
eim | 5,4795 | Mean information content on the edge magnitude
iadje | 521,2237 | Total information content on the adjacency equality
iadjem | 0,2955 | Mean information content on the adjacency equality
iadjm | 600,1677 | Total information content on the adjacency magnitude
iadjmm | 6,5236 | Mean information content on the adjacency magnitude
ivdem | 1,5190 | Mean information content of the vertex degree equality
ivdmm | 5,2725 | Mean information content of the vertex degree magnitude
ieadje | 743,6409 | Total information content on the edge adjacency equality
ieadjem | 0,3514 | Mean information content on the edge adjacency equality
ieadjm | 998,0996 | Total information content on the edge adjacency magnitude
ieadjmm | 7,1293 | Mean information content on the edge adjacency magnitude
ide | 3101,9275 | Total information content on the distance equality
idem | 3,6027 | Mean information content on the distance equality
idm | 50773,1264 | Total information content on the distance magnitude
idmm | 9,5546 | Mean information content on the distance magnitude
iddem | 4,7670 | Mean information content on the distance degree equality
iddmm | 5,3604 | Mean information content on the distance degree magnitude
iede | 3615,6433 | Total information content on the edge distance equality
iedem | 3,4934 | Mean information content on the edge distance equality
We | 5802,0000 | Edge wiener index
iedm | 56916,0735 | Total information content on the edge distance magnitude
iedmm | 9,8097 | Mean information content on the edge distance magnitude
tvc | 40,0000 | Total vertex cyclicity
icyce | 159,0783 | Total information on the vertex cycle matrix equality
icycem | 0,6313 | Mean information on the vertex cycle matrix equality
icycm | 212,8771 | Total information on the vertex cycle matrix magnitude
icycmm | 5,3219 | Mean information on the vertex cycle matrix magnitude
tti | 1663,2188 | Total topological index
ttvi | 2345,5966 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 4,031 | 2,018 | 3,965 | 2,074 | 4,056 | 1,966 | 3,963 | 2,076
2 | 3,808 | 1,931 | 3,789 | 1,945 | 3,858 | 1,841 | 3,792 | 1,939
3 | 3,711 | 1,837 | 3,602 | 1,911 | 3,780 | 1,698 | 3,602 | 1,908
4 | 3,658 | 1,760 | 3,555 | 1,820 | 3,721 | 1,633 | 3,555 | 1,818
5 | 3,362 | 1,540 | 3,283 | 1,563 | 3,429 | 1,375 | 3,285 | 1,555
6 | 3,173 | 1,452 | 3,093 | 1,487 | 3,285 | 1,224 | 3,098 | 1,475
7 | 3,115 | 1,394 | 3,001 | 1,450 | 3,240 | 1,155 | 3,007 | 1,441
8 | 3,044 | 1,196 | 2,882 | 1,287 | 3,119 | 0,998 | 2,880 | 1,285

##
9. Topological descriptors

Parameter | Value | Definition
--- | --- | ---
ZM1 | 232,0000 | First Zagreb index M1
ZM1V | 710,0000 | First Zagreb index by valence vertex degrees
ZM2 | 288,0000 | Second Zagreb index M2
ZM2V | 620,0000 | Second Zagreb index by valence vertex degrees
J | 1,5192 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 3,7976 | Jt index (pg 21 Todeschini book)
BAC | 149,0000 | Balaban centric index
Lop | 0,8539 | Lopping centric index
ICR | 2,9474 | Radial centric information index
TIE | 180,1760 | E-state topological parameter
MAXDN | 3,3429 | Maximal electrotopological negative variation
MAXDP | 6,5388 | Maximal electrotopological positive variation
DELS | 124,3686 | Molecular electrotopological variation
W | 5314,0000 | Wiener Index
WA | 6,1719 | Mean Wiener Index

##
10. Walk and path counts

Length | MWC | SRW | MPC | piPC
--- | --- | --- | --- | ---
1 | 46,000 | 42 | 46 | 3,989
2 | 5,451 | 92 | 70 | 4,564
3 | 6,358 | 0 | 102 | 5,121
4 | 7,286 | 372 | 139 | 5,650
5 | 8,211 | 0 | 192 | 6,194
6 | 9,147 | 1844 | 242 | 6,556
7 | 10,080 | 0 | 294 | 6,908
8 | 11,021 | 10076 | 367 | 7,306
9 | 11,960 | 0 | 452 | 7,670
10 | 12,905 | 58092 | 532 | 7,988

Parameter | Value
--- | ---
TWC | 170,4185
TPC | 155,9960
piID | 192,5457
CID | 85,2136
CID2 | 2,0289
BID | 42,1996

##
11. 2D Autocorrelation Descriptors

Lag | ATSm | ATSv | ATSe | ATSp | MATSm | MATSv | MATSe | MATSp | GATSm | GATSv | GATSe | GATSp
--- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,970 | 3,643 | 3,968 | 3,616 | -0,053 | -0,053 | -0,053 | -0,053 | 0,832 | 0,832 | 0,832 | 0,832
2 | 4,410 | 3,996 | 4,408 | 3,960 | -0,200 | -0,200 | -0,200 | -0,200 | 1,033 | 1,033 | 1,033 | 1,033
3 | 4,689 | 4,120 | 4,686 | 4,074 | 0,001 | 0,001 | 0,001 | 0,001 | 0,953 | 0,953 | 0,953 | 0,953
4 | 4,709 | 4,100 | 4,705 | 4,053 | 0,162 | 0,162 | 0,162 | 0,162 | 0,831 | 0,831 | 0,831 | 0,831
5 | 4,682 | 4,152 | 4,679 | 4,107 | -0,120 | -0,120 | -0,120 | -0,120 | 1,039 | 1,039 | 1,039 | 1,039
6 | 4,788 | 4,188 | 4,785 | 4,140 | 0,038 | 0,038 | 0,038 | 0,038 | 0,940 | 0,940 | 0,940 | 0,940
7 | 4,786 | 4,161 | 4,783 | 4,111 | 0,046 | 0,046 | 0,046 | 0,046 | 0,950 | 0,950 | 0,950 | 0,950
8 | 4,680 | 4,046 | 4,677 | 3,989 | -0,187 | -0,187 | -0,187 | -0,187 | 1,176 | 1,176 | 1,176 | 1,176

##
12. Molecular Properties

Parameter | Value | Definition
--- | --- | ---
XLOGP | -1,5710 | Wang octanol water partition coefficient
XLOGP2 | 2,4680 | Wang octanol water partition coefficient squared
ALOGP | -2,4853 | Ghose-Crippen octanol water coefficient
ALOGP2 | 6,1767 | Ghose-Crippen octanol water coefficient squared
AMR | 136,6660 | Ghose-Crippen molar refractivity
Hy | 7,3037 | hydrophilic factor
Ui | 3,8074 | unsaturation index

##
13. Molecular Distance Edge Descriptors

Parameter | Value | Definition
--- | --- | ---
MDEC11 | 0,0000 | Molecular distance edge between all primary carbons
MDEC12 | 0,0000 | Molecular distance edge between all primary and secondary carbons
MDEC13 | 0,0000 | Molecular distance edge between all primary and tertiary carbons
MDEC14 | 0,0000 | Molecular distance edge between all primary and quaternary carbons
MDEC22 | 4,2036 | Molecular distance edge between all secondary carbons
MDEC23 | 25,4545 | Molecular distance edge between all secondary and tertiary carbons
MDEC24 | 0,0000 | Molecular distance edge between all secondary and quaternary carbons
MDEC33 | 47,1021 | Molecular distance edge between all tertiary carbons
MDEC34 | 0,0000 | Molecular distance edge between all tertiary and quaternary carbons
MDEC44 | 0,0000 | Molecular distance edge between all quaternary carbons
MDEO11 | 8,7605 | Molecular distance edge between all primary oxygens
MDEO12 | 6,3984 | Molecular distance edge between all primary and secondary oxygens
MDEO22 | 0,5724 | Molecular distance edge between all secondary oxygens
MDEN11 | 0,0000 | Molecular distance edge between all primary nitrogens
MDEN12 | 0,0000 | Molecular distance edge between all primary and secondary nitrogens
MDEN13 | 0,0000 | Molecular distance edge between all primary and tertiary nitrogens
MDEN22 | 0,0000 | Molecular distance edge between all secondary nitrogens
MDEN23 | 0,0000 | Molecular distance edge between all secondary and tertiary nitrogens
MDEN33 | 0,0000 | Molecular distance edge between all tertiary nitrogens