Descriptor values

## 117-39-5

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

##
1. Constitutional Descriptors

Parameter | Value | Definition
--- | --- | ---
MW | 302,2500 | Molecular weight
AMW | 9,4453 | Average molecular weight
Sv | 21,5715 | Sum of atomic van der Waals volumes (scaled on Carbon atom)
Se | 33,7091 | Sum of atomic Sanderson electronegativities (scaled on Carbon atom)
Sp | 21,9886 | Sum of atomic polarizabilities (scaled on Carbon atom)
Ss | 67,1667 | Sum of Kier-Hall electrotopological states
Mv | 0,6741 | Mean atomic van der Waals volume (scaled on Carbon atom)
Me | 1,0534 | Mean atomic Sanderson electronegativity (scaled on Carbon atom)
Mp | 0,6871 | Mean atomic polarizability (scaled on Carbon atom)
Ms | 3,0530 | Mean electrotopological state
nAT | 32,0000 | Number of atoms
nSK | 22,0000 | Number of non-H atoms
nBT | 34,0000 | Number of bonds
nBO | 24,0000 | Number of non-H bonds
nBM | 14,0000 | Number of multiple bonds
SCBO | 32,0000 | Sum of conventional bond orders (H-depleted)
ARR | 0,5000 | 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 | 7,0000 | 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 | 16,0161 |  |  |  | 10,9393 |  |  |
1 | 10,3799 |  |  |  | 6,1231 |  |  |
2 | 10,0368 |  |  |  | 4,6504 |  |  |
3 | 8,6116 | 1,9612 |  | 0,0000 | 3,1730 | 0,6309 |  | 0,0000
4 | 7,1320 | 0,0000 | 4,7464 | 0,0000 | 2,1355 | 0,0000 | 1,1726 | 0,0000
5 | 5,5473 |  |  | 0,0000 | 1,4097 |  |  | 0,0000
6 | 4,1134 |  |  | 0,1690 | 0,7736 |  |  | 0,0576
7 | 2,8022 |  |  | 0,0000 | 0,4248 |  |  | 0,0000
8 | 1,8037 |  |  | 0,0000 | 0,2324 |  |  | 0,0000
9 | 1,2351 |  |  | 0,0000 | 0,1299 |  |  | 0,0000
10 | 0,7568 |  |  | 0,0076 | 0,0627 |  |  | 0,0011

Parameter | Value
--- | ---
knotp | -2,7852
knotpv | -0,5417

##
3. Kappa Shape Indices

Length | Kappa | Kappa Alpha
--- | --- | ---
1 | 16,8438 | 14,5561
2 | 6,4815 | 5,1163
3 | 3,1653 | 2,3751

Parameter | Value
--- | ---
phia | 3,3851

##
4. III. Electrotopological State Indices

Estates for each atom

Parameter | Estate | Count
--- | --- | ---
SaaCH | 5,6409 | 5.0
SdssC | -1,9188 | 3.0
SsaaC | -1,9610 | 7.0
SsOH | 47,9095 | 5.0
SdO | 12,1429 | 1.0
SssO | 5,3532 | 1.0
SHsOH | 13,8367 |
SHother | 7,8932 |
Hmax | 2,8701 |
Gmax | 12,1429 |
Hmin | 1,5111 |
Gmin | -0,8877 |

##
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] | 4.0
=C [aliphatic attach] | 1.0
>C= [aromatic attach] | 1.0
AC | 7.0
ACH | 5.0

##
6. 2D Molecular Properties

Parameter | Value
--- | ---
numHBa | 7,0000
numHBd | 5,0000
numwHBd | 0,0000
SHHBa | 65,4056
SHHBd | 13,8367
SHwHBd | 0,0000
Qs | 3,6834
Qv | 0,6773
Qsv | 0,4693

##
7. Information Indexes

Parameter | Value | Definition
--- | --- | ---
ic | 0,0000 | Information content
si | 4,4594 | Mean information content or Shannon’s entropy
ib | 31,8003 | Information bond index
I | 98,1075 | Total information content
maxic | 98,1075 | Maximum information content
ssi | 1,0000 | Standardized Shannon Information or standardized information content
R | 0,0000 | Brillouin redundancy index
eim | 4,5530 | Mean information content on the edge magnitude
iadje | 225,7232 | Total information content on the adjacency equality
iadjem | 0,4664 | Mean information content on the adjacency equality
iadjm | 268,0782 | Total information content on the adjacency magnitude
iadjmm | 5,5850 | Mean information content on the adjacency magnitude
ivdem | 1,5395 | Mean information content of the vertex degree equality
ivdmm | 4,3444 | Mean information content of the vertex degree magnitude
ieadje | 313,0931 | Total information content on the edge adjacency equality
ieadjem | 0,5436 | Mean information content on the edge adjacency equality
ieadjm | 444,2346 | Total information content on the edge adjacency magnitude
ieadjmm | 6,1699 | Mean information content on the edge adjacency magnitude
ide | 717,2514 | Total information content on the distance equality
idem | 3,1050 | Mean information content on the distance equality
idm | 7533,7855 | Total information content on the distance magnitude
idmm | 7,6408 | Mean information content on the distance magnitude
iddem | 3,9706 | Mean information content on the distance degree equality
iddmm | 4,4329 | Mean information content on the distance degree magnitude
iede | 814,6490 | Total information content on the edge distance equality
iedem | 2,9516 | Mean information content on the edge distance equality
We | 1061,0000 | Edge wiener index
iedm | 8374,8231 | Total information content on the edge distance magnitude
iedmm | 7,8933 | Mean information content on the edge distance magnitude
tvc | 28,0000 | Total vertex cyclicity
icyce | 79,4106 | Total information on the vertex cycle matrix equality
icycem | 0,9024 | 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 | 402,4011 | Total topological index
ttvi | 654,2690 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,984 | 1,970 | 3,915 | 2,028 | 4,002 | 1,926 | 3,913 | 2,031
2 | 3,797 | 1,867 | 3,760 | 1,897 | 3,831 | 1,802 | 3,760 | 1,895
3 | 3,421 | 1,405 | 3,303 | 1,531 | 3,448 | 1,350 | 3,298 | 1,537
4 | 2,986 | 1,054 | 2,829 | 1,153 | 3,024 | 0,896 | 2,824 | 1,158
5 | 2,789 | 1,024 | 2,683 | 1,071 | 2,873 | 0,811 | 2,688 | 1,060
6 | 2,732 | 0,939 | 2,665 | 1,014 | 2,833 | 0,765 | 2,668 | 1,008
7 | 2,673 | 0,770 | 2,469 | 0,927 | 2,736 | 0,569 | 2,465 | 0,929
8 | 2,447 | 0,533 | 2,098 | 0,733 | 2,518 | 0,233 | 2,081 | 0,744

##
9. Topological descriptors

Parameter | Value | Definition
--- | --- | ---
ZM1 | 120,0000 | First Zagreb index M1
ZM1V | 402,0000 | First Zagreb index by valence vertex degrees
ZM2 | 145,0000 | Second Zagreb index M2
ZM2V | 389,0000 | Second Zagreb index by valence vertex degrees
J | 1,7353 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 4,2585 | Jt index (pg 21 Todeschini book)
BAC | 37,0000 | Balaban centric index
Lop | 0,7139 | Lopping centric index
ICR | 2,4606 | Radial centric information index
TIE | 63,9854 | E-state topological parameter
MAXDN | 2,5543 | Maximal electrotopological negative variation
MAXDP | 5,1429 | Maximal electrotopological positive variation
DELS | 49,8112 | Molecular electrotopological variation
W | 986,0000 | Wiener Index
WA | 4,2684 | Mean Wiener Index

##
10. Walk and path counts

Length | MWC | SRW | MPC | piPC
--- | --- | --- | --- | ---
1 | 24,000 | 22 | 24 | 3,497
2 | 4,796 | 48 | 36 | 4,174
3 | 5,673 | 0 | 49 | 4,775
4 | 6,583 | 192 | 65 | 5,342
5 | 7,478 | 0 | 84 | 5,885
6 | 8,392 | 930 | 95 | 6,199
7 | 9,294 | 0 | 103 | 6,495
8 | 10,210 | 4952 | 109 | 6,845
9 | 11,115 | 0 | 118 | 7,183
10 | 12,031 | 27728 | 109 | 7,402

Parameter | Value
--- | ---
TWC | 121,5723
TPC | 84,9971
piID | 122,3846
CID | 44,5248
CID2 | 2,0239
BID | 22,2949

##
11. 2D Autocorrelation Descriptors

Lag | ATSm | ATSv | ATSe | ATSp | MATSm | MATSv | MATSe | MATSp | GATSm | GATSv | GATSe | GATSp
--- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,320 | 3,049 | 3,318 | 3,027 | -0,022 | -0,022 | -0,022 | -0,022 | 0,733 | 0,733 | 0,733 | 0,733
2 | 3,745 | 3,374 | 3,743 | 3,342 | -0,185 | -0,185 | -0,185 | -0,185 | 0,978 | 0,978 | 0,978 | 0,978
3 | 3,905 | 3,385 | 3,902 | 3,341 | -0,104 | -0,104 | -0,104 | -0,104 | 1,045 | 1,045 | 1,045 | 1,045
4 | 3,811 | 3,199 | 3,808 | 3,149 | 0,036 | 0,036 | 0,036 | 0,036 | 1,006 | 1,006 | 1,006 | 1,006
5 | 3,552 | 3,053 | 3,549 | 3,012 | -0,095 | -0,095 | -0,095 | -0,095 | 1,021 | 1,021 | 1,021 | 1,021
6 | 3,423 | 2,885 | 3,420 | 2,843 | 0,065 | 0,065 | 0,065 | 0,065 | 0,917 | 0,917 | 0,917 | 0,917
7 | 3,270 | 2,667 | 3,267 | 2,618 | 0,058 | 0,058 | 0,058 | 0,058 | 0,990 | 0,990 | 0,990 | 0,990
8 | 2,858 | 2,236 | 2,855 | 2,180 | -0,307 | -0,307 | -0,307 | -0,307 | 1,354 | 1,354 | 1,354 | 1,354

##
12. Molecular Properties

Parameter | Value | Definition
--- | --- | ---
XLOGP | 2,5170 | Wang octanol water partition coefficient
XLOGP2 | 6,3353 | Wang octanol water partition coefficient squared
ALOGP | 1,5038 | Ghose-Crippen octanol water coefficient
ALOGP2 | 2,2614 | Ghose-Crippen octanol water coefficient squared
AMR | 75,4282 | Ghose-Crippen molar refractivity
Hy | 2,7790 | 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 | 2,6010 | Molecular distance edge between all secondary carbons
MDEC23 | 15,9185 | Molecular distance edge between all secondary and tertiary carbons
MDEC24 | 0,0000 | Molecular distance edge between all secondary and quaternary carbons
MDEC33 | 15,1241 | 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 | 2,4664 | Molecular distance edge between all primary oxygens
MDEO12 | 1,4171 | 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