CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36953 (11980)

Formula C₈H₆S

MW 134.2

InChIKey LYTMVABTDYMBQK-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 2.71

logP 2.9013

PSA 28.24

MR 41.825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.62315

PM7_Total_Energy_ev -1239.07692

PM7_Electronic_Energy_ev -5837.18943

PM7_Dipole_Debye 0.20435

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 159.36

PM7_COSMO_Volue_cubic_ang 158.86

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 3.2015664274766618

OPENEYE_Name 2-benzothiophene

SMILES c1ccc2cscc2c1

Canonical_SMILES c1ccc2c(c1)csc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:15nCCCCCCCCSHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;

Duplicates ChEBI36953

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36953.sdf

Formula	C₈H₆S
MW	134.2
InChIKey	LYTMVABTDYMBQK-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	2.71
logP	2.9013
PSA	28.24
MR	41.825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.62315
PM7_Total_Energy_ev	-1239.07692
PM7_Electronic_Energy_ev	-5837.18943
PM7_Dipole_Debye	0.20435
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	159.36
PM7_COSMO_Volue_cubic_ang	158.86
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	3.2015664274766618
OPENEYE_Name	2-benzothiophene
SMILES	c1ccc2cscc2c1
Canonical_SMILES	c1ccc2c(c1)csc2
InChI	1/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H
InChI_3D	1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:15nCCCCCCCCSHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;
Duplicates	ChEBI36953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36953.sdf