Descriptor values

## 480-19-3

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

##
1. Constitutional Descriptors

Parameter | Value | Definition
--- | --- | ---
MW | 316,2800 | Molecular weight
AMW | 9,0366 | Average molecular weight
Sv | 23,1693 | Sum of atomic van der Waals volumes (scaled on Carbon atom)
Se | 36,5927 | Sum of atomic Sanderson electronegativities (scaled on Carbon atom)
Sp | 23,7500 | Sum of atomic polarizabilities (scaled on Carbon atom)
Ss | 66,6667 | Sum of Kier-Hall electrotopological states
Mv | 0,6620 | Mean atomic van der Waals volume (scaled on Carbon atom)
Me | 1,0455 | Mean atomic Sanderson electronegativity (scaled on Carbon atom)
Mp | 0,6786 | Mean atomic polarizability (scaled on Carbon atom)
Ms | 2,8986 | Mean electrotopological state
nAT | 35,0000 | Number of atoms
nSK | 23,0000 | Number of non-H atoms
nBT | 37,0000 | Number of bonds
nBO | 25,0000 | Number of non-H bonds
nBM | 14,0000 | Number of multiple bonds
SCBO | 33,0000 | Sum of conventional bond orders (H-depleted)
ARR | 0,4800 | 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 | 12,0000 | Number of Hydrogen atoms
nC | 16,0000 | 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 | 16,7233 |  |  |  | 11,9004 |  |  |
1 | 10,9179 |  |  |  | 6,5119 |  |  |
2 | 10,2278 |  |  |  | 4,8336 |  |  |
3 | 8,9003 | 1,8922 |  | 0,0000 | 3,3773 | 0,6253 |  | 0,0000
4 | 7,5635 | 0,0000 | 4,6863 | 0,0000 | 2,2897 | 0,0000 | 1,2204 | 0,0000
5 | 5,7653 |  |  | 0,0000 | 1,5012 |  |  | 0,0000
6 | 4,2797 |  |  | 0,1690 | 0,8324 |  |  | 0,0576
7 | 2,9820 |  |  | 0,0000 | 0,4705 |  |  | 0,0000
8 | 1,9555 |  |  | 0,0000 | 0,2563 |  |  | 0,0000
9 | 1,2905 |  |  | 0,0000 | 0,1429 |  |  | 0,0000
10 | 0,8794 |  |  | 0,0076 | 0,0744 |  |  | 0,0011

Parameter | Value
--- | ---
knotp | -2,7942
knotpv | -0,5951

##
3. Kappa Shape Indices

Length | Kappa | Kappa Alpha
--- | --- | ---
1 | 17,8112 | 15,5165
2 | 7,0869 | 5,6774
3 | 3,3833 | 2,5779

Parameter | Value
--- | ---
phia | 3,8302

##
4. III. Electrotopological State Indices

Estates for each atom

Parameter | Estate | Count
--- | --- | ---
SsCH3 | 1,3525 | 1.0
SaaCH | 6,2390 | 5.0
SdssC | -1,7196 | 3.0
SsaaC | -0,8374 | 7.0
SsOH | 38,9637 | 4.0
SdO | 12,2437 | 1.0
SssO | 10,4248 | 2.0
SHsOH | 11,1063 |
SHother | 8,7667 |
Hmax | 2,8732 |
Gmax | 12,2437 |
Hmin | 0,8433 |
Gmin | -0,8419 |

##
5. Fragments

Assigned fragments for each atom

Fragment | Count
--- | ---
-C(=O)- [aromatic attach] | 1.0
-CH3 [aliphatic attach] | 1.0
-O- [aromatic attach] | 2.0
-OH [aliphatic attach] | 1.0
-OH [aromatic attach] | 3.0
=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 | 4,0000
numwHBd | 0,0000
SHHBa | 61,6322
SHHBd | 11,1063
SHwHBd | 0,0000
Qs | 4,2651
Qv | 0,7458
Qsv | 0,5173

##
7. Information Indexes

Parameter | Value | Definition
--- | --- | ---
ic | 0,0000 | Information content
si | 4,5236 | Mean information content or Shannon’s entropy
ib | 33,0231 | Information bond index
I | 104,0419 | Total information content
maxic | 104,0419 | Maximum information content
ssi | 1,0000 | Standardized Shannon Information or standardized information content
R | 0,0000 | Brillouin redundancy index
eim | 4,6067 | Mean information content on the edge magnitude
iadje | 238,7763 | Total information content on the adjacency equality
iadjem | 0,4514 | Mean information content on the adjacency equality
iadjm | 282,1928 | Total information content on the adjacency magnitude
iadjmm | 5,6439 | Mean information content on the adjacency magnitude
ivdem | 1,5505 | Mean information content of the vertex degree equality
ivdmm | 4,4129 | Mean information content of the vertex degree magnitude
ieadje | 327,9651 | Total information content on the edge adjacency equality
ieadjem | 0,5247 | Mean information content on the edge adjacency equality
ieadjm | 459,4995 | Total information content on the edge adjacency magnitude
ieadjmm | 6,2095 | Mean information content on the edge adjacency magnitude
ide | 798,7635 | Total information content on the distance equality
idem | 3,1572 | Mean information content on the distance equality
idm | 8718,1018 | Total information content on the distance magnitude
idmm | 7,7701 | Mean information content on the distance magnitude
iddem | 4,2627 | Mean information content on the distance degree equality
iddmm | 4,4967 | Mean information content on the distance degree magnitude
iede | 900,6541 | Total information content on the edge distance equality
iedem | 3,0022 | Mean information content on the edge distance equality
We | 1195,0000 | Edge wiener index
iedm | 9573,9938 | Total information content on the edge distance magnitude
iedmm | 8,0117 | Mean information content on the edge distance magnitude
tvc | 28,0000 | Total vertex cyclicity
icyce | 81,5618 | Total information on the vertex cycle matrix equality
icycem | 0,8865 | 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 | 430,8459 | Total topological index
ttvi | 694,1543 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,985 | 1,971 | 3,916 | 2,029 | 4,004 | 1,927 | 3,914 | 2,032
2 | 3,803 | 1,870 | 3,762 | 1,902 | 3,836 | 1,804 | 3,763 | 1,900
3 | 3,426 | 1,443 | 3,307 | 1,542 | 3,455 | 1,355 | 3,302 | 1,547
4 | 3,020 | 1,377 | 2,872 | 1,385 | 3,130 | 1,056 | 2,874 | 1,364
5 | 2,923 | 1,033 | 2,794 | 1,148 | 3,006 | 0,889 | 2,796 | 1,152
6 | 2,765 | 1,001 | 2,666 | 1,014 | 2,841 | 0,767 | 2,668 | 1,010
7 | 2,673 | 0,912 | 2,514 | 0,928 | 2,737 | 0,695 | 2,529 | 0,929
8 | 2,474 | 0,768 | 2,456 | 0,919 | 2,672 | 0,565 | 2,455 | 0,891

##
9. Topological descriptors

Parameter | Value | Definition
--- | --- | ---
ZM1 | 124,0000 | First Zagreb index M1
ZM1V | 414,0000 | First Zagreb index by valence vertex degrees
ZM2 | 150,0000 | Second Zagreb index M2
ZM2V | 399,0000 | Second Zagreb index by valence vertex degrees
J | 1,7319 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 4,2367 | Jt index (pg 21 Todeschini book)
BAC | 38,0000 | Balaban centric index
Lop | 0,8991 | Lopping centric index
ICR | 2,4547 | Radial centric information index
TIE | 63,0858 | E-state topological parameter
MAXDN | 2,5085 | Maximal electrotopological negative variation
MAXDP | 5,2437 | Maximal electrotopological positive variation
DELS | 47,2643 | Molecular electrotopological variation
W | 1122,0000 | Wiener Index
WA | 4,4348 | Mean Wiener Index

##
10. Walk and path counts

Length | MWC | SRW | MPC | piPC
--- | --- | --- | --- | ---
1 | 25,000 | 23 | 25 | 3,526
2 | 4,828 | 50 | 37 | 4,190
3 | 5,707 | 0 | 51 | 4,800
4 | 6,616 | 198 | 68 | 5,371
5 | 7,512 | 0 | 87 | 5,909
6 | 8,425 | 956 | 99 | 6,233
7 | 9,327 | 0 | 109 | 6,542
8 | 10,243 | 5086 | 116 | 6,890
9 | 11,148 | 0 | 126 | 7,222
10 | 12,065 | 28480 | 123 | 7,469

Parameter | Value
--- | ---
TWC | 123,8715
TPC | 88,9567
piID | 129,0711
CID | 46,5475
CID2 | 2,0238
BID | 23,2821

##
11. 2D Autocorrelation Descriptors

Lag | ATSm | ATSv | ATSe | ATSp | MATSm | MATSv | MATSe | MATSp | GATSm | GATSv | GATSe | GATSp
--- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,367 | 3,073 | 3,365 | 3,049 | -0,080 | -0,080 | -0,080 | -0,080 | 0,813 | 0,813 | 0,813 | 0,813
2 | 3,769 | 3,407 | 3,767 | 3,377 | -0,184 | -0,184 | -0,184 | -0,184 | 0,977 | 0,977 | 0,977 | 0,977
3 | 3,944 | 3,450 | 3,942 | 3,410 | -0,081 | -0,081 | -0,081 | -0,081 | 1,022 | 1,022 | 1,022 | 1,022
4 | 3,882 | 3,296 | 3,879 | 3,249 | 0,038 | 0,038 | 0,038 | 0,038 | 1,011 | 1,011 | 1,011 | 1,011
5 | 3,607 | 3,143 | 3,605 | 3,106 | -0,062 | -0,062 | -0,062 | -0,062 | 0,979 | 0,979 | 0,979 | 0,979
6 | 3,496 | 2,966 | 3,493 | 2,924 | 0,043 | 0,043 | 0,043 | 0,043 | 0,956 | 0,956 | 0,956 | 0,956
7 | 3,389 | 2,828 | 3,386 | 2,783 | 0,054 | 0,054 | 0,054 | 0,054 | 0,982 | 0,982 | 0,982 | 0,982
8 | 3,033 | 2,474 | 3,030 | 2,425 | -0,256 | -0,256 | -0,256 | -0,256 | 1,271 | 1,271 | 1,271 | 1,271

##
12. Molecular Properties

Parameter | Value | Definition
--- | --- | ---
XLOGP | 2,4090 | Wang octanol water partition coefficient
XLOGP2 | 5,8033 | Wang octanol water partition coefficient squared
ALOGP | 1,7548 | Ghose-Crippen octanol water coefficient
ALOGP2 | 3,0793 | Ghose-Crippen octanol water coefficient squared
AMR | 80,1973 | Ghose-Crippen molar refractivity
Hy | 1,8647 | 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 | 0,9177 | Molecular distance edge between all primary and secondary carbons
MDEC13 | 1,8369 | 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 | 1,6782 | Molecular distance edge between all primary oxygens
MDEO12 | 1,9632 | Molecular distance edge between all primary and secondary oxygens
MDEO22 | 0,2000 | 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