Descriptor values

## C21H22O10_1595690028671

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

##
1. Constitutional Descriptors

Parameter | Value | Definition
--- | --- | ---
MW | 434,4300 | Molecular weight
AMW | 8,1968 | Average molecular weight
Sv | 32,6935 | Sum of atomic van der Waals volumes (scaled on Carbon atom)
Se | 54,9927 | Sum of atomic Sanderson electronegativities (scaled on Carbon atom)
Sp | 33,9205 | Sum of atomic polarizabilities (scaled on Carbon atom)
Ss | 90,3333 | Sum of Kier-Hall electrotopological states
Mv | 0,6169 | Mean atomic van der Waals volume (scaled on Carbon atom)
Me | 1,0376 | Mean atomic Sanderson electronegativity (scaled on Carbon atom)
Mp | 0,6400 | Mean atomic polarizability (scaled on Carbon atom)
Ms | 2,9140 | Mean electrotopological state
nAT | 53,0000 | Number of atoms
nSK | 31,0000 | Number of non-H atoms
nBT | 56,0000 | Number of bonds
nBO | 34,0000 | Number of non-H bonds
nBM | 13,0000 | Number of multiple bonds
SCBO | 41,0000 | Sum of conventional bond orders (H-depleted)
ARR | 0,3529 | Aromatic ratio
nCIC | 4,0000 | Number of rings
nCIR | 5,0000 | 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 | 22,0000 | Number of Hydrogen atoms
nC | 21,0000 | Number of Carbon atoms
nN | 0,0000 | Number of Nitrogen atoms
nO | 10,0000 | 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 | 4,0000 | 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 | 22,4469 |  |  |  | 16,1203 |  |  |
1 | 14,7225 |  |  |  | 9,6065 |  |  |
2 | 13,8608 |  |  |  | 7,6059 |  |  |
3 | 12,4257 | 2,5549 |  | 0,0000 | 5,6426 | 1,0628 |  | 0,0000
4 | 10,4290 | 0,0000 | 6,6931 | 0,0000 | 3,9701 | 0,0000 | 2,2433 | 0,0000
5 | 8,2131 |  |  | 0,0000 | 2,7914 |  |  | 0,0000
6 | 6,3454 |  |  | 0,2296 | 1,7046 |  |  | 0,0928
7 | 4,2237 |  |  | 0,0000 | 1,0063 |  |  | 0,0000
8 | 3,0880 |  |  | 0,0000 | 0,6250 |  |  | 0,0000
9 | 2,1558 |  |  | 0,0000 | 0,3829 |  |  | 0,0000
10 | 1,5728 |  |  | 0,0076 | 0,2300 |  |  | 0,0015

Parameter | Value
--- | ---
knotp | -4,1383
knotpv | -1,1805

##
3. Kappa Shape Indices

Length | Kappa | Kappa Alpha
--- | --- | ---
1 | 24,1349 | 21,9779
2 | 9,7001 | 8,3648
3 | 4,5370 | 3,7873

Parameter | Value
--- | ---
phia | 5,9303

##
4. III. Electrotopological State Indices

Estates for each atom

Parameter | Estate | Count
--- | --- | ---
SssCH2 | -0,8249 | 2.0
SaaCH | 7,1415 | 5.0
SsssCH | -8,5900 | 6.0
SdssC | -0,4975 | 1.0
SsaaC | -1,2769 | 7.0
SsOH | 70,3784 | 7.0
SdO | 12,8180 | 1.0
SssO | 11,1848 | 2.0
SHsOH | 19,2933 |
SHother | 17,7843 |
Hmax | 2,9143 |
Gmax | 12,8180 |
Hmin | 1,0794 |
Gmin | -1,7528 |

##
5. Fragments

Assigned fragments for each atom

Fragment | Count
--- | ---
-C(=O)- [aromatic attach] | 1.0
-CH2- [aliphatic attach] | 2.0
-CH< [aliphatic attach] | 4.0
-CH< [aromatic attach] | 2.0
-O- [aliphatic attach] | 1.0
-O- [aromatic attach] | 1.0
-OH [aliphatic attach] | 4.0
-OH [aromatic attach] | 3.0
AC | 7.0
ACH | 5.0

##
6. 2D Molecular Properties

Parameter | Value
--- | ---
numHBa | 10,0000
numHBd | 7,0000
numwHBd | 0,0000
SHHBa | 94,3812
SHHBd | 19,2933
SHwHBd | 0,0000
Qs | 5,6725
Qv | 0,7290
Qsv | 0,5066

##
7. Information Indexes

Parameter | Value | Definition
--- | --- | ---
ic | 4,0000 | Information content
si | 4,8252 | Mean information content or Shannon’s entropy
ib | 37,7155 | Information bond index
I | 149,5801 | Total information content
maxic | 153,5801 | Maximum information content
ssi | 0,9740 | Standardized Shannon Information or standardized information content
R | 0,0260 | Brillouin redundancy index
eim | 5,0501 | Mean information content on the edge magnitude
iadje | 354,3707 | Total information content on the adjacency equality
iadjem | 0,3688 | Mean information content on the adjacency equality
iadjm | 413,9475 | Total information content on the adjacency magnitude
iadjmm | 6,0875 | Mean information content on the adjacency magnitude
ivdem | 1,5403 | Mean information content of the vertex degree equality
ivdmm | 4,8438 | Mean information content of the vertex degree magnitude
ieadje | 497,7180 | Total information content on the edge adjacency equality
ieadjem | 0,4306 | Mean information content on the edge adjacency equality
ieadjm | 680,5874 | Total information content on the edge adjacency magnitude
ieadjmm | 6,6724 | Mean information content on the edge adjacency magnitude
ide | 1673,9239 | Total information content on the distance equality
idem | 3,5998 | Mean information content on the distance equality
idm | 22587,2158 | Total information content on the distance magnitude
idmm | 8,6145 | Mean information content on the distance magnitude
iddem | 4,4137 | Mean information content on the distance degree equality
iddmm | 4,9212 | Mean information content on the distance degree magnitude
iede | 1956,5037 | Total information content on the edge distance equality
iedem | 3,4875 | Mean information content on the edge distance equality
We | 2900,0000 | Edge wiener index
iedm | 25730,8041 | Total information content on the edge distance magnitude
iedmm | 8,8727 | Mean information content on the edge distance magnitude
tvc | 34,0000 | Total vertex cyclicity
icyce | 117,6431 | Total information on the vertex cycle matrix equality
icycem | 0,7590 | Mean information on the vertex cycle matrix equality
icycm | 172,9737 | Total information on the vertex cycle matrix magnitude
icycmm | 5,0875 | Mean information on the vertex cycle matrix magnitude
tti | 859,2771 | Total topological index
ttvi | 1247,4213 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,991 | 2,004 | 3,929 | 2,051 | 4,020 | 1,941 | 3,928 | 2,051
2 | 3,802 | 1,918 | 3,781 | 1,941 | 3,852 | 1,832 | 3,783 | 1,936
3 | 3,676 | 1,787 | 3,573 | 1,844 | 3,739 | 1,659 | 3,573 | 1,841
4 | 3,356 | 1,537 | 3,276 | 1,559 | 3,424 | 1,370 | 3,279 | 1,552
5 | 3,126 | 1,416 | 3,027 | 1,460 | 3,251 | 1,177 | 3,033 | 1,450
6 | 3,005 | 1,150 | 2,855 | 1,221 | 3,055 | 0,936 | 2,852 | 1,216
7 | 2,916 | 1,082 | 2,796 | 1,173 | 3,009 | 0,919 | 2,797 | 1,175
8 | 2,712 | 1,057 | 2,647 | 1,029 | 2,810 | 0,799 | 2,660 | 1,025

##
9. Topological descriptors

Parameter | Value | Definition
--- | --- | ---
ZM1 | 170,0000 | First Zagreb index M1
ZM1V | 518,0000 | First Zagreb index by valence vertex degrees
ZM2 | 208,0000 | Second Zagreb index M2
ZM2V | 467,0000 | Second Zagreb index by valence vertex degrees
J | 1,4801 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 3,6521 | Jt index (pg 21 Todeschini book)
BAC | 66,0000 | Balaban centric index
Lop | 0,8239 | Lopping centric index
ICR | 2,9550 | Radial centric information index
TIE | 107,6592 | E-state topological parameter
MAXDN | 3,0861 | Maximal electrotopological negative variation
MAXDP | 5,8180 | Maximal electrotopological positive variation
DELS | 76,7625 | Molecular electrotopological variation
W | 2622,0000 | Wiener Index
WA | 5,6387 | Mean Wiener Index

##
10. Walk and path counts

Length | MWC | SRW | MPC | piPC
--- | --- | --- | --- | ---
1 | 34,000 | 31 | 34 | 3,738
2 | 5,142 | 68 | 51 | 4,331
3 | 6,033 | 0 | 72 | 4,883
4 | 6,950 | 272 | 97 | 5,414
5 | 7,857 | 0 | 128 | 5,926
6 | 8,780 | 1328 | 152 | 6,214
7 | 9,694 | 0 | 170 | 6,481
8 | 10,619 | 7136 | 201 | 6,861
9 | 11,536 | 0 | 232 | 7,210
10 | 12,465 | 40368 | 259 | 7,518

Parameter | Value
--- | ---
TWC | 144,0763
TPC | 124,0168
piID | 162,8973
CID | 63,0177
CID2 | 2,0328
BID | 31,2199

##
11. 2D Autocorrelation Descriptors

Lag | ATSm | ATSv | ATSe | ATSp | MATSm | MATSv | MATSe | MATSp | GATSm | GATSv | GATSe | GATSp
--- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,663 | 3,372 | 3,662 | 3,348 | -0,045 | -0,045 | -0,045 | -0,045 | 0,782 | 0,782 | 0,782 | 0,782
2 | 4,088 | 3,708 | 4,086 | 3,675 | -0,190 | -0,190 | -0,190 | -0,190 | 0,999 | 0,999 | 0,999 | 0,999
3 | 4,302 | 3,787 | 4,299 | 3,745 | -0,053 | -0,053 | -0,053 | -0,053 | 0,996 | 0,996 | 0,996 | 0,996
4 | 4,291 | 3,686 | 4,288 | 3,639 | 0,191 | 0,191 | 0,191 | 0,191 | 0,855 | 0,855 | 0,855 | 0,855
5 | 4,132 | 3,639 | 4,129 | 3,598 | -0,123 | -0,123 | -0,123 | -0,123 | 1,042 | 1,042 | 1,042 | 1,042
6 | 4,134 | 3,543 | 4,130 | 3,496 | 0,076 | 0,076 | 0,076 | 0,076 | 0,949 | 0,949 | 0,949 | 0,949
7 | 3,970 | 3,343 | 3,966 | 3,291 | 0,030 | 0,030 | 0,030 | 0,030 | 1,026 | 1,026 | 1,026 | 1,026
8 | 3,688 | 3,067 | 3,685 | 3,013 | -0,176 | -0,176 | -0,176 | -0,176 | 1,214 | 1,214 | 1,214 | 1,214

##
12. Molecular Properties

Parameter | Value | Definition
--- | --- | ---
XLOGP | 0,2290 | Wang octanol water partition coefficient
XLOGP2 | 0,0524 | Wang octanol water partition coefficient squared
ALOGP | -0,0938 | Ghose-Crippen octanol water coefficient
ALOGP2 | 0,0088 | Ghose-Crippen octanol water coefficient squared
AMR | 103,5477 | Ghose-Crippen molar refractivity
Hy | 4,1459 | 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 | 4,9427 | Molecular distance edge between all secondary carbons
MDEC23 | 21,4328 | Molecular distance edge between all secondary and tertiary carbons
MDEC24 | 0,0000 | Molecular distance edge between all secondary and quaternary carbons
MDEC33 | 24,9195 | 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 | 4,1811 | Molecular distance edge between all primary oxygens
MDEO12 | 3,1306 | Molecular distance edge between all primary and secondary oxygens
MDEO22 | 0,1667 | 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