CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105086 (5282)

Formula C₁₂H₇NO₂S

MW 229.25

InChIKey BYLMMOUGBBLSMY-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 3.1477

PSA 78.43

MR 64.0853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.20105

PM7_Total_Energy_ev -2521.66969

PM7_Electronic_Energy_ev -14332.43706

PM7_Dipole_Debye 3.72511

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 233.32

PM7_COSMO_Volue_cubic_ang 246.02

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 3.4895464750033507

OPENEYE_Name benzothiopheno[2,3-c]pyridine-3-carboxylic acid

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

Canonical_SMILES OC(=O)c1ncc2c(c1)c1ccccc1s2

InChI 1/C12H7NO2S/c14-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-13-9/h1-6H,(H,14,15)/f/h14H

InChI_3D 1S/C12H7NO2S/c14-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-13-9/h1-6H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16/E:(14,15)/F:1,2,3,4,5,6,7,8,11,9,10,12,13,15,14,16/rA:23nCCCCCCCCCCCCNOOSHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;s6d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s15;/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;-6.2872,-1.4587,0;-5.0067,-2.625,0;-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;-5.3434,-2.9947,0;

Duplicates CHEMBL105086

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105086.sdf

Formula	C₁₂H₇NO₂S
MW	229.25
InChIKey	BYLMMOUGBBLSMY-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	3.1477
PSA	78.43
MR	64.0853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.20105
PM7_Total_Energy_ev	-2521.66969
PM7_Electronic_Energy_ev	-14332.43706
PM7_Dipole_Debye	3.72511
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	233.32
PM7_COSMO_Volue_cubic_ang	246.02
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	3.4895464750033507
OPENEYE_Name	benzothiopheno[2,3-c]pyridine-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(ncc3s2)C(=O)O
Canonical_SMILES	OC(=O)c1ncc2c(c1)c1ccccc1s2
InChI	1/C12H7NO2S/c14-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-13-9/h1-6H,(H,14,15)/f/h14H
InChI_3D	1S/C12H7NO2S/c14-12(15)9-5-8-7-3-1-2-4-10(7)16-11(8)6-13-9/h1-6H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16/E:(14,15)/F:1,2,3,4,5,6,7,8,11,9,10,12,13,15,14,16/rA:23nCCCCCCCCCCCCNOOSHHHHHHH/rB:d1;s1;s2;;;d3;d5s7;d4s7;d6s8;s5;s11;s6d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s15;/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;-6.2872,-1.4587,0;-5.0067,-2.625,0;-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;-5.3434,-2.9947,0;
Duplicates	CHEMBL105086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105086.sdf