CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183899 (98645)

Formula C₁₂H₁₀S₃

MW 250.39

InChIKey JLLMOYPIVVKFHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 4.4152

PSA 102.9

MR 71.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.43157

PM7_Total_Energy_ev -2139.13319

PM7_Electronic_Energy_ev -12682.44427

PM7_Dipole_Debye 0.52188

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 267.45

PM7_COSMO_Volue_cubic_ang 291.04

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 2.831715458811262

OPENEYE_Name 4-(4-sulfanylphenyl)sulfanylbenzenethiol

SMILES c1cc(ccc1S)Sc2ccc(cc2)S

Canonical_SMILES Sc1ccc(cc1)Sc1ccc(cc1)S

InChI 1/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H

InChI_3D 1S/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCCCCSSSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;0,-1,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,-1.25,0;-3.9061,5.5156,0;

Duplicates ChEBI183899

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183899.sdf

Formula	C₁₂H₁₀S₃
MW	250.39
InChIKey	JLLMOYPIVVKFHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	4.4152
PSA	102.9
MR	71.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.43157
PM7_Total_Energy_ev	-2139.13319
PM7_Electronic_Energy_ev	-12682.44427
PM7_Dipole_Debye	0.52188
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	267.45
PM7_COSMO_Volue_cubic_ang	291.04
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	2.831715458811262
OPENEYE_Name	4-(4-sulfanylphenyl)sulfanylbenzenethiol
SMILES	c1cc(ccc1S)Sc2ccc(cc2)S
Canonical_SMILES	Sc1ccc(cc1)Sc1ccc(cc1)S
InChI	1/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
InChI_3D	1S/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCCCCSSSHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;0,-1,0;-3.4731,5.7656,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;.433,-1.25,0;-3.9061,5.5156,0;
Duplicates	ChEBI183899
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183899.sdf