CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108017 (8583)

Formula C₁₂H₈N₂OS

MW 228.27

InChIKey NHANKJDOPVCXFZ-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.2487

PSA 84.22

MR 65.2209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.01133

PM7_Total_Energy_ev -2426.38898

PM7_Electronic_Energy_ev -14237.80138

PM7_Dipole_Debye 3.24952

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 236.03

PM7_COSMO_Volue_cubic_ang 248.03

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.385958976251174

OPENEYE_Name benzothiopheno[2,3-c]pyridine-3-carboxamide

SMILES c1ccc2c(c1)c3cc(ncc3s2)C(=O)N

Canonical_SMILES NC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C12H8N2OS/c13-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-14-9/h1-6H,(H2,13,15)/f/h13H2

InChI_3D 1S/C12H8N2OS/c13-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-14-9/h1-6H,(H2,13,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,14,13,15,16/F:m/rA:24nCCCCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;s6d11;s12;d12;s9s10;s1;s2;s3;s4;s5;s6;s14;s14;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-4.9434,.0258,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-4.5182,-2.7318,0;-5.3434,-2.9947,0;

Duplicates CHEMBL108017

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108017.sdf

Formula	C₁₂H₈N₂OS
MW	228.27
InChIKey	NHANKJDOPVCXFZ-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.2487
PSA	84.22
MR	65.2209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.01133
PM7_Total_Energy_ev	-2426.38898
PM7_Electronic_Energy_ev	-14237.80138
PM7_Dipole_Debye	3.24952
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	236.03
PM7_COSMO_Volue_cubic_ang	248.03
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.385958976251174
OPENEYE_Name	benzothiopheno[2,3-c]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)N
Canonical_SMILES	NC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C12H8N2OS/c13-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-14-9/h1-6H,(H2,13,15)/f/h13H2
InChI_3D	1S/C12H8N2OS/c13-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-14-9/h1-6H,(H2,13,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,14,13,15,16/F:m/rA:24nCCCCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;s6d11;s12;d12;s9s10;s1;s2;s3;s4;s5;s6;s14;s14;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-3.6518,-1.1492,0;-4.2648,.7681,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.6369,-.9329,0;-5.3103,-1.6722,0;-4.9434,.0258,0;-5.0067,-2.625,0;-6.2872,-1.4587,0;-2.4768,1.1478,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-3.4989,-1.6252,0;-4.4164,1.2446,0;-4.5182,-2.7318,0;-5.3434,-2.9947,0;
Duplicates	CHEMBL108017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108017.sdf