CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35858 (11657)

Formula C₈H₆S

MW 134.2

InChIKey FCEHBMOGCRZNNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.9013

PSA 28.24

MR 41.825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.44368

PM7_Total_Energy_ev -1239.86687

PM7_Electronic_Energy_ev -5814.41841

PM7_Dipole_Debye 0.59486

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 159.41

PM7_COSMO_Volue_cubic_ang 157.87

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.6410969543147207

OPENEYE_Name benzothiophene

SMILES c1ccc2c(c1)ccs2

Canonical_SMILES c1ccc2c(c1)scc2

InChI 1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI_3D 1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:15nCCCCCCCCSHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6s8;s1;s2;s3;s4;s5;s6;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;

Duplicates ChEBI35858

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35858.sdf

Formula	C₈H₆S
MW	134.2
InChIKey	FCEHBMOGCRZNNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.9013
PSA	28.24
MR	41.825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.44368
PM7_Total_Energy_ev	-1239.86687
PM7_Electronic_Energy_ev	-5814.41841
PM7_Dipole_Debye	0.59486
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	159.41
PM7_COSMO_Volue_cubic_ang	157.87
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.6410969543147207
OPENEYE_Name	benzothiophene
SMILES	c1ccc2c(c1)ccs2
Canonical_SMILES	c1ccc2c(c1)scc2
InChI	1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChI_3D	1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:15nCCCCCCCCSHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6s8;s1;s2;s3;s4;s5;s6;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;
Duplicates	ChEBI35858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35858.sdf