Descriptor values

## C15H10O6_1595687149854

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

##
1. Constitutional Descriptors

Parameter | Value | Definition
--- | --- | ---
MW | 286,2500 | Molecular weight
AMW | 9,2339 | Average molecular weight
Sv | 21,0597 | Sum of atomic van der Waals volumes (scaled on Carbon atom)
Se | 32,3818 | Sum of atomic Sanderson electronegativities (scaled on Carbon atom)
Sp | 21,5341 | Sum of atomic polarizabilities (scaled on Carbon atom)
Ss | 61,5000 | Sum of Kier-Hall electrotopological states
Mv | 0,6793 | Mean atomic van der Waals volume (scaled on Carbon atom)
Me | 1,0446 | Mean atomic Sanderson electronegativity (scaled on Carbon atom)
Mp | 0,6946 | Mean atomic polarizability (scaled on Carbon atom)
Ms | 2,9286 | Mean electrotopological state
nAT | 31,0000 | Number of atoms
nSK | 21,0000 | Number of non-H atoms
nBT | 33,0000 | Number of bonds
nBO | 23,0000 | Number of non-H bonds
nBM | 14,0000 | Number of multiple bonds
SCBO | 31,0000 | Sum of conventional bond orders (H-depleted)
ARR | 0,5217 | Aromatic ratio
nCIC | 3,0000 | Number of rings
nCIR | 4,0000 | Number of circuits
nDB | 2,0000 | Number of double bonds
nTB | 0,0000 | Number of triple bonds
nAB | 12,0000 | Number of aromatic bonds
nH | 10,0000 | Number of Hydrogen atoms
nC | 15,0000 | Number of Carbon atoms
nN | 0,0000 | Number of Nitrogen atoms
nO | 6,0000 | 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 | 3,0000 | 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 | 15,1459 |  |  |  | 10,5695 |  |  |
1 | 9,9524 |  |  |  | 5,9769 |  |  |
2 | 9,6278 |  |  |  | 4,5164 |  |  |
3 | 7,9232 | 1,8426 |  | 0,0000 | 3,0546 | 0,5908 |  | 0,0000
4 | 6,8274 | 0,0000 | 4,0566 | 0,0000 | 2,0729 | 0,0000 | 1,0655 | 0,0000
5 | 5,1656 |  |  | 0,0000 | 1,3590 |  |  | 0,0000
6 | 3,9721 |  |  | 0,1792 | 0,7590 |  |  | 0,0596
7 | 2,4808 |  |  | 0,0000 | 0,4060 |  |  | 0,0000
8 | 1,8085 |  |  | 0,0000 | 0,2333 |  |  | 0,0000
9 | 1,2382 |  |  | 0,0000 | 0,1339 |  |  | 0,0000
10 | 0,7968 |  |  | 0,0093 | 0,0658 |  |  | 0,0012

Parameter | Value
--- | ---
knotp | -2,2140
knotpv | -0,4747

##
3. Kappa Shape Indices

Length | Kappa | Kappa Alpha
--- | --- | ---
1 | 15,8790 | 13,6365
2 | 6,2457 | 4,8914
3 | 3,2000 | 2,3805

Parameter | Value
--- | ---
phia | 3,1763

##
4. III. Electrotopological State Indices

Estates for each atom

Parameter | Estate | Count
--- | --- | ---
SdsCH | 1,1577 | 1.0
SaaCH | 6,2125 | 5.0
SdssC | -0,3573 | 2.0
SsaaC | -0,9230 | 7.0
SsOH | 37,8943 | 4.0
SdO | 12,0433 | 1.0
SssO | 5,4725 | 1.0
SHsOH | 10,8713 |
SHother | 9,3564 |
Hmax | 2,7601 |
Gmax | 12,0433 |
Hmin | 1,4778 |
Gmin | -0,4895 |

##
5. Fragments

Assigned fragments for each atom

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

##
6. 2D Molecular Properties

Parameter | Value
--- | ---
numHBa | 6,0000
numHBd | 4,0000
numwHBd | 0,0000
SHHBa | 55,4101
SHHBd | 10,8713
SHwHBd | 0,0000
Qs | 3,7894
Qv | 0,7089
Qsv | 0,4941

##
7. Information Indexes

Parameter | Value | Definition
--- | --- | ---
ic | 0,0000 | Information content
si | 4,3923 | Mean information content or Shannon’s entropy
ib | 30,4930 | Information bond index
I | 92,2387 | Total information content
maxic | 92,2387 | Maximum information content
ssi | 1,0000 | Standardized Shannon Information or standardized information content
R | 0,0000 | Brillouin redundancy index
eim | 4,4968 | Mean information content on the edge magnitude
iadje | 212,7851 | Total information content on the adjacency equality
iadjem | 0,4825 | Mean information content on the adjacency equality
iadjm | 254,0838 | Total information content on the adjacency magnitude
iadjmm | 5,5236 | Mean information content on the adjacency magnitude
ivdem | 1,5452 | Mean information content of the vertex degree equality
ivdmm | 4,2889 | Mean information content of the vertex degree magnitude
ieadje | 292,7659 | Total information content on the edge adjacency equality
ieadjem | 0,5534 | Mean information content on the edge adjacency equality
ieadjm | 413,9475 | Total information content on the edge adjacency magnitude
ieadjmm | 6,0875 | Mean information content on the edge adjacency magnitude
ide | 655,0787 | Total information content on the distance equality
idem | 3,1194 | Mean information content on the distance equality
idm | 6713,8679 | Total information content on the distance magnitude
idmm | 7,4932 | Mean information content on the distance magnitude
iddem | 4,2971 | Mean information content on the distance degree equality
iddmm | 4,3663 | Mean information content on the distance degree magnitude
iede | 750,6526 | Total information content on the edge distance equality
iedem | 2,9670 | Mean information content on the edge distance equality
We | 979,0000 | Edge wiener index
iedm | 7597,8592 | Total information content on the edge distance magnitude
iedmm | 7,7608 | Mean information content on the edge distance magnitude
tvc | 28,0000 | Total vertex cyclicity
icyce | 77,1369 | Total information on the vertex cycle matrix equality
icycem | 0,9183 | Mean information on the vertex cycle matrix equality
icycm | 134,6059 | Total information on the vertex cycle matrix magnitude
icycmm | 4,8074 | Mean information on the vertex cycle matrix magnitude
tti | 366,9389 | Total topological index
ttvi | 592,8680 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,973 | 1,977 | 3,912 | 2,026 | 3,996 | 1,926 | 3,911 | 2,027
2 | 3,797 | 1,867 | 3,760 | 1,897 | 3,831 | 1,802 | 3,760 | 1,895
3 | 3,375 | 1,444 | 3,287 | 1,509 | 3,416 | 1,348 | 3,286 | 1,510
4 | 2,986 | 1,054 | 2,829 | 1,153 | 3,023 | 0,896 | 2,824 | 1,158
5 | 2,789 | 1,024 | 2,683 | 1,071 | 2,873 | 0,811 | 2,688 | 1,060
6 | 2,730 | 0,939 | 2,665 | 1,014 | 2,833 | 0,765 | 2,667 | 1,008
7 | 2,616 | 0,778 | 2,439 | 0,865 | 2,677 | 0,550 | 2,439 | 0,864
8 | 2,375 | 0,533 | 2,092 | 0,701 | 2,470 | 0,227 | 2,077 | 0,699

##
9. Topological descriptors

Parameter | Value | Definition
--- | --- | ---
ZM1 | 114,0000 | First Zagreb index M1
ZM1V | 370,0000 | First Zagreb index by valence vertex degrees
ZM2 | 136,0000 | Second Zagreb index M2
ZM2V | 361,0000 | Second Zagreb index by valence vertex degrees
J | 1,6656 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 4,0448 | Jt index (pg 21 Todeschini book)
BAC | 26,0000 | Balaban centric index
Lop | 0,7021 | Lopping centric index
ICR | 2,4702 | Radial centric information index
TIE | 52,6504 | E-state topological parameter
MAXDN | 2,1562 | Maximal electrotopological negative variation
MAXDP | 5,0433 | Maximal electrotopological positive variation
DELS | 41,8203 | Molecular electrotopological variation
W | 896,0000 | Wiener Index
WA | 4,2667 | Mean Wiener Index

##
10. Walk and path counts

Length | MWC | SRW | MPC | piPC
--- | --- | --- | --- | ---
1 | 23,000 | 21 | 23 | 3,466
2 | 4,745 | 46 | 34 | 4,127
3 | 5,609 | 0 | 45 | 4,714
4 | 6,512 | 182 | 60 | 5,288
5 | 7,392 | 0 | 76 | 5,820
6 | 8,298 | 868 | 86 | 6,119
7 | 9,183 | 0 | 89 | 6,365
8 | 10,091 | 4542 | 100 | 6,756
9 | 10,979 | 0 | 110 | 7,127
10 | 11,888 | 24946 | 104 | 7,379

Parameter | Value
--- | ---
TWC | 118,6982
TPC | 81,2457
piID | 115,4800
CID | 42,6903
CID2 | 2,0329
BID | 21,2955

##
11. 2D Autocorrelation Descriptors

Lag | ATSm | ATSv | ATSe | ATSp | MATSm | MATSv | MATSe | MATSp | GATSm | GATSv | GATSe | GATSp
--- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,271 | 3,024 | 3,269 | 3,005 | -0,026 | -0,026 | -0,026 | -0,026 | 0,710 | 0,710 | 0,710 | 0,710
2 | 3,680 | 3,338 | 3,678 | 3,309 | -0,176 | -0,176 | -0,176 | -0,176 | 0,961 | 0,961 | 0,961 | 0,961
3 | 3,771 | 3,331 | 3,769 | 3,293 | -0,203 | -0,203 | -0,203 | -0,203 | 1,102 | 1,102 | 1,102 | 1,102
4 | 3,685 | 3,111 | 3,682 | 3,067 | 0,197 | 0,197 | 0,197 | 0,197 | 0,903 | 0,903 | 0,903 | 0,903
5 | 3,324 | 2,937 | 3,322 | 2,907 | -0,057 | -0,057 | -0,057 | -0,057 | 0,913 | 0,913 | 0,913 | 0,913
6 | 3,266 | 2,811 | 3,264 | 2,776 | 0,067 | 0,067 | 0,067 | 0,067 | 0,889 | 0,889 | 0,889 | 0,889
7 | 3,125 | 2,630 | 3,123 | 2,588 | -0,183 | -0,183 | -0,183 | -0,183 | 1,167 | 1,167 | 1,167 | 1,167
8 | 2,858 | 2,236 | 2,855 | 2,180 | -0,300 | -0,300 | -0,300 | -0,300 | 1,436 | 1,436 | 1,436 | 1,436

##
12. Molecular Properties

Parameter | Value | Definition
--- | --- | ---
XLOGP | 2,1690 | Wang octanol water partition coefficient
XLOGP2 | 4,7046 | Wang octanol water partition coefficient squared
ALOGP | 2,0669 | Ghose-Crippen octanol water coefficient
ALOGP2 | 4,2721 | Ghose-Crippen octanol water coefficient squared
AMR | 73,8227 | Ghose-Crippen molar refractivity
Hy | 1,9212 | hydrophilic factor
Ui | 3,9069 | 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 | 4,0009 | Molecular distance edge between all secondary carbons
MDEC23 | 18,0887 | Molecular distance edge between all secondary and tertiary carbons
MDEC24 | 0,0000 | Molecular distance edge between all secondary and quaternary carbons
MDEC33 | 11,5654 | 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 | 1,5431 | Molecular distance edge between all primary oxygens
MDEO12 | 1,1023 | Molecular distance edge between all primary and secondary oxygens
MDEO22 | 0,0000 | 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