Descriptor values

## 520-18-3

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 | 9,9692 |  |  |  | 5,9829 |  |  |
2 | 9,5290 |  |  |  | 4,4938 |  |  |
3 | 8,0334 | 1,7785 |  | 0,0000 | 3,0648 | 0,5763 |  | 0,0000
4 | 6,8679 | 0,0000 | 4,0688 | 0,0000 | 2,0836 | 0,0000 | 1,0633 | 0,0000
5 | 5,3774 |  |  | 0,0000 | 1,3870 |  |  | 0,0000
6 | 3,9007 |  |  | 0,1842 | 0,7448 |  |  | 0,0614
7 | 2,6376 |  |  | 0,0000 | 0,4123 |  |  | 0,0000
8 | 1,7532 |  |  | 0,0000 | 0,2281 |  |  | 0,0000
9 | 1,1047 |  |  | 0,0000 | 0,1232 |  |  | 0,0000
10 | 0,7539 |  |  | 0,0076 | 0,0622 |  |  | 0,0011

Parameter | Value
--- | ---
knotp | -2,2903
knotpv | -0,4869

##
3. Kappa Shape Indices

Length | Kappa | Kappa Alpha
--- | --- | ---
1 | 15,8790 | 13,6365
2 | 6,2457 | 4,8914
3 | 3,0624 | 2,2727

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

##
4. III. Electrotopological State Indices

Estates for each atom

Parameter | Estate | Count
--- | --- | ---
SaaCH | 7,8196 | 6.0
SdssC | -1,5801 | 3.0
SsaaC | -0,6326 | 6.0
SsOH | 38,3633 | 4.0
SdO | 12,1204 | 1.0
SssO | 5,4093 | 1.0
SHsOH | 10,9684 |
SHother | 9,0422 |
Hmax | 2,8456 |
Gmax | 12,1204 |
Hmin | 1,4361 |
Gmin | -0,8085 |

##
5. Fragments

Assigned fragments for each atom

Fragment | Count
--- | ---
-C(=O)- [aromatic attach] | 1.0
-O- [aromatic attach] | 1.0
-OH [aliphatic attach] | 1.0
-OH [aromatic attach] | 3.0
=C [aliphatic attach] | 1.0
>C= [aromatic attach] | 1.0
AC | 6.0
ACH | 6.0

##
6. 2D Molecular Properties

Parameter | Value
--- | ---
numHBa | 6,0000
numHBd | 4,0000
numwHBd | 0,0000
SHHBa | 55,8931
SHHBd | 10,9684
SHwHBd | 0,0000
Qs | 3,7894
Qv | 0,7089
Qsv | 0,4941

##
7. Information Indexes

Parameter | Value | Definition
--- | --- | ---
ic | 4,0000 | Information content
si | 4,2018 | Mean information content or Shannon’s entropy
ib | 30,4930 | Information bond index
I | 88,2387 | Total information content
maxic | 92,2387 | Maximum information content
ssi | 0,9566 | Standardized Shannon Information or standardized information content
R | 0,0434 | Brillouin redundancy index
eim | 4,4945 | 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 | 645,4059 | Total information content on the distance equality
idem | 3,0734 | Mean information content on the distance equality
idm | 6541,9903 | Total information content on the distance magnitude
idmm | 7,5023 | Mean information content on the distance magnitude
iddem | 3,9395 | Mean information content on the distance degree equality
iddmm | 4,3638 | Mean information content on the distance degree magnitude
iede | 740,4776 | Total information content on the edge distance equality
iedem | 2,9268 | Mean information content on the edge distance equality
We | 951,0000 | Edge wiener index
iedm | 7387,4559 | Total information content on the edge distance magnitude
iedmm | 7,7681 | 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 | 369,2272 | Total topological index
ttvi | 596,6474 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,979 | 1,977 | 3,913 | 2,027 | 3,999 | 1,926 | 3,911 | 2,029
2 | 3,776 | 1,876 | 3,755 | 1,891 | 3,819 | 1,802 | 3,757 | 1,886
3 | 3,411 | 1,410 | 3,300 | 1,527 | 3,442 | 1,349 | 3,296 | 1,533
4 | 2,978 | 1,082 | 2,825 | 1,150 | 3,018 | 0,895 | 2,821 | 1,154
5 | 2,772 | 1,026 | 2,667 | 1,015 | 2,844 | 0,799 | 2,668 | 1,011
6 | 2,673 | 0,944 | 2,647 | 0,996 | 2,769 | 0,764 | 2,660 | 0,966
7 | 2,617 | 0,770 | 2,468 | 0,927 | 2,736 | 0,569 | 2,463 | 0,929
8 | 2,447 | 0,508 | 2,098 | 0,730 | 2,518 | 0,233 | 2,081 | 0,742

##
9. Topological descriptors

Parameter | Value | Definition
--- | --- | ---
ZM1 | 114,0000 | First Zagreb index M1
ZM1V | 370,0000 | First Zagreb index by valence vertex degrees
ZM2 | 137,0000 | Second Zagreb index M2
ZM2V | 362,0000 | Second Zagreb index by valence vertex degrees
J | 1,7204 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 4,2046 | Jt index (pg 21 Todeschini book)
BAC | 26,0000 | Balaban centric index
Lop | 0,7021 | Lopping centric index
ICR | 2,4528 | Radial centric information index
TIE | 53,6405 | E-state topological parameter
MAXDN | 2,4752 | Maximal electrotopological negative variation
MAXDP | 5,1204 | Maximal electrotopological positive variation
DELS | 42,7861 | Molecular electrotopological variation
W | 872,0000 | Wiener Index
WA | 4,1524 | 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 | 5,617 | 0 | 46 | 4,723
4 | 6,524 | 182 | 62 | 5,298
5 | 7,414 | 0 | 80 | 5,837
6 | 8,326 | 874 | 89 | 6,133
7 | 9,225 | 0 | 96 | 6,428
8 | 10,139 | 4622 | 101 | 6,788
9 | 11,042 | 0 | 104 | 7,092
10 | 11,958 | 25766 | 99 | 7,327

Parameter | Value
--- | ---
TWC | 118,9888
TPC | 81,9938
piID | 119,6771
CID | 42,6750
CID2 | 2,0321
BID | 21,3055

##
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 | 3,811 | 3,340 | 3,809 | 3,301 | -0,130 | -0,130 | -0,130 | -0,130 | 1,072 | 1,072 | 1,072 | 1,072
4 | 3,750 | 3,156 | 3,747 | 3,109 | 0,124 | 0,124 | 0,124 | 0,124 | 0,990 | 0,990 | 0,990 | 0,990
5 | 3,458 | 3,016 | 3,456 | 2,979 | -0,165 | -0,165 | -0,165 | -0,165 | 1,077 | 1,077 | 1,077 | 1,077
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 | 3,085 | 2,573 | 3,083 | 2,533 | 0,071 | 0,071 | 0,071 | 0,071 | 0,961 | 0,961 | 0,961 | 0,961
8 | 2,692 | 2,120 | 2,690 | 2,071 | -0,173 | -0,173 | -0,173 | -0,173 | 1,273 | 1,273 | 1,273 | 1,273

##
12. Molecular Properties

Parameter | Value | Definition
--- | --- | ---
XLOGP | 2,7620 | Wang octanol water partition coefficient
XLOGP2 | 7,6286 | Wang octanol water partition coefficient squared
ALOGP | 1,7712 | Ghose-Crippen octanol water coefficient
ALOGP2 | 3,1371 | Ghose-Crippen octanol water coefficient squared
AMR | 73,7341 | 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 | 4,1901 | Molecular distance edge between all secondary carbons
MDEC23 | 16,6163 | Molecular distance edge between all secondary and tertiary carbons
MDEC24 | 0,0000 | Molecular distance edge between all secondary and quaternary carbons
MDEC33 | 12,8858 | 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 | 1,6782 | Molecular distance edge between all primary oxygens
MDEO12 | 1,2209 | 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