Descriptor values

## C21H22O10_1595689763616

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 | 13,8828 |  |  |  | 7,6074 |  |  |
3 | 12,3515 | 2,5675 |  | 0,0000 | 5,6286 | 1,0635 |  | 0,0000
4 | 10,3836 | 0,0000 | 6,6323 | 0,0000 | 3,9830 | 0,0000 | 2,2342 | 0,0000
5 | 8,3106 |  |  | 0,0000 | 2,8504 |  |  | 0,0000
6 | 6,5442 |  |  | 0,2296 | 1,7770 |  |  | 0,0928
7 | 4,4749 |  |  | 0,0000 | 1,0729 |  |  | 0,0000
8 | 3,3013 |  |  | 0,0000 | 0,6668 |  |  | 0,0000
9 | 2,3242 |  |  | 0,0000 | 0,4064 |  |  | 0,0000
10 | 1,6537 |  |  | 0,0076 | 0,2397 |  |  | 0,0015

Parameter | Value
--- | ---
knotp | -4,0648
knotpv | -1,1707

##
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 | -0,8168 | 2.0
SaaCH | 6,8283 | 5.0
SsssCH | -8,6141 | 6.0
SdssC | -0,4975 | 1.0
SsaaC | -1,2128 | 7.0
SsOH | 70,3755 | 7.0
SdO | 12,8180 | 1.0
SssO | 11,4527 | 2.0
SHsOH | 19,2655 |
SHother | 17,9832 |
Hmax | 2,8664 |
Gmax | 12,8180 |
Hmin | 1,0898 |
Gmin | -1,7314 |

##
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 | 94,6463
SHHBd | 19,2655
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 | 1583,6595 | Total information content on the distance equality
idem | 3,4057 | Mean information content on the distance equality
idm | 21170,2460 | Total information content on the distance magnitude
idmm | 8,6550 | Mean information content on the distance magnitude
iddem | 4,6316 | Mean information content on the distance degree equality
iddmm | 4,9249 | Mean information content on the distance degree magnitude
iede | 1838,6898 | Total information content on the edge distance equality
iedem | 3,2775 | Mean information content on the edge distance equality
We | 2672,0000 | Edge wiener index
iedm | 23830,9529 | Total information content on the edge distance magnitude
iedmm | 8,9188 | 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 | 864,5079 | Total topological index
ttvi | 1254,8170 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,995 | 2,005 | 3,932 | 2,054 | 4,024 | 1,944 | 3,931 | 2,055
2 | 3,797 | 1,916 | 3,778 | 1,935 | 3,847 | 1,830 | 3,781 | 1,930
3 | 3,674 | 1,786 | 3,570 | 1,845 | 3,738 | 1,657 | 3,570 | 1,842
4 | 3,346 | 1,534 | 3,269 | 1,553 | 3,416 | 1,365 | 3,271 | 1,545
5 | 3,149 | 1,427 | 3,055 | 1,470 | 3,265 | 1,193 | 3,060 | 1,460
6 | 3,039 | 1,176 | 2,881 | 1,270 | 3,108 | 0,989 | 2,879 | 1,268
7 | 2,878 | 1,082 | 2,750 | 1,124 | 2,954 | 0,851 | 2,750 | 1,124
8 | 2,680 | 1,018 | 2,647 | 1,029 | 2,793 | 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 | 1,5892 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 3,9332 | Jt index (pg 21 Todeschini book)
BAC | 66,0000 | Balaban centric index
Lop | 0,8239 | Lopping centric index
ICR | 2,7114 | Radial centric information index
TIE | 108,5422 | E-state topological parameter
MAXDN | 3,0647 | Maximal electrotopological negative variation
MAXDP | 5,8180 | Maximal electrotopological positive variation
DELS | 77,2925 | Molecular electrotopological variation
W | 2446,0000 | Wiener Index
WA | 5,2602 | 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 | 6,952 | 272 | 98 | 5,421
5 | 7,862 | 0 | 132 | 5,941
6 | 8,788 | 1328 | 160 | 6,233
7 | 9,706 | 0 | 182 | 6,498
8 | 10,635 | 7144 | 214 | 6,864
9 | 11,557 | 0 | 244 | 7,201
10 | 12,490 | 40528 | 266 | 7,503

Parameter | Value
--- | ---
TWC | 144,1643
TPC | 125,5808
piID | 165,7047
CID | 63,0338
CID2 | 2,0333
BID | 31,2363

##
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 | 4,305 | 3,711 | 4,302 | 3,665 | 0,196 | 0,196 | 0,196 | 0,196 | 0,840 | 0,840 | 0,840 | 0,840
5 | 4,184 | 3,703 | 4,182 | 3,663 | -0,117 | -0,117 | -0,117 | -0,117 | 1,025 | 1,025 | 1,025 | 1,025
6 | 4,235 | 3,679 | 4,232 | 3,635 | 0,066 | 0,066 | 0,066 | 0,066 | 0,926 | 0,926 | 0,926 | 0,926
7 | 4,142 | 3,579 | 4,139 | 3,533 | 0,022 | 0,022 | 0,022 | 0,022 | 0,974 | 0,974 | 0,974 | 0,974
8 | 3,925 | 3,334 | 3,922 | 3,282 | -0,214 | -0,214 | -0,214 | -0,214 | 1,218 | 1,218 | 1,218 | 1,218

##
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 | 4,8305 | Molecular distance edge between all secondary carbons
MDEC23 | 22,6031 | Molecular distance edge between all secondary and tertiary carbons
MDEC24 | 0,0000 | Molecular distance edge between all secondary and quaternary carbons
MDEC33 | 26,3391 | 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 | 4,1042 | Molecular distance edge between all primary oxygens
MDEO12 | 3,3125 | Molecular distance edge between all primary and secondary oxygens
MDEO22 | 0,2500 | 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