CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48498 (14031)

Formula C₆H₆S

MW 110.17

InChIKey RMVRSNDYEFQCLF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 1.9753

PSA 38.8

MR 33.694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.45943

PM7_Total_Energy_ev -994.5601

PM7_Electronic_Energy_ev -4148.48142

PM7_Dipole_Debye 1.64418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 143.86

PM7_COSMO_Volue_cubic_ang 137.57

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 2.5795026842362128

OPENEYE_Name benzenethiol

SMILES c1ccc(cc1)S

Canonical_SMILES Sc1ccccc1

InChI 1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

InChI_3D 1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:13nCCCCCCSHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates ChEBI48498

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48498.sdf

Formula	C₆H₆S
MW	110.17
InChIKey	RMVRSNDYEFQCLF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	1.9753
PSA	38.8
MR	33.694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.45943
PM7_Total_Energy_ev	-994.5601
PM7_Electronic_Energy_ev	-4148.48142
PM7_Dipole_Debye	1.64418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	143.86
PM7_COSMO_Volue_cubic_ang	137.57
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	2.5795026842362128
OPENEYE_Name	benzenethiol
SMILES	c1ccc(cc1)S
Canonical_SMILES	Sc1ccccc1
InChI	1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
InChI_3D	1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:13nCCCCCCSHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	ChEBI48498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48498.sdf