CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104388 (4560)

Formula C₁₂H₇ClN₂OS

MW 262.71

InChIKey LSGYCJWDHMUAIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.1006

PSA 63.13

MR 70.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.99418

PM7_Total_Energy_ev -2678.80889

PM7_Electronic_Energy_ev -15951.76009

PM7_Dipole_Debye 1.73365

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 252.22

PM7_COSMO_Volue_cubic_ang 271.54

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 7.188

PM7_Global_Hardness_ev 3.594

PM7_Global_Softness_ev 0.27824151363383415

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.8985

PM7_Electrophilicity_ev 3.655519755147468

OPENEYE_Name 7-chloro-2-phenyl-isothiazolo[5,4-c]pyridin-3-one

SMILES c1ccc(cc1)n2c(=O)c3ccnc(c3s2)Cl

Canonical_SMILES Clc1nccc2c1sn(c2=O)c1ccccc1

InChI 1/C12H7ClN2OS/c13-11-10-9(6-7-14-11)12(16)15(17-10)8-4-2-1-3-5-8/h1-7H

InChI_3D 1S/C12H7ClN2OS/c13-11-10-9(6-7-14-11)12(16)15(17-10)8-4-2-1-3-5-8/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,17,13,14,15,16/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s10;s8;s7d11;s9s12;d12;s10s14;s11;s1;s2;s3;s4;s5;s6;s7;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;.868,2.5138,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-.4327,-.2506,0;

Duplicates CHEMBL104388

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104388.sdf

Formula	C₁₂H₇ClN₂OS
MW	262.71
InChIKey	LSGYCJWDHMUAIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.1006
PSA	63.13
MR	70.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.99418
PM7_Total_Energy_ev	-2678.80889
PM7_Electronic_Energy_ev	-15951.76009
PM7_Dipole_Debye	1.73365
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	252.22
PM7_COSMO_Volue_cubic_ang	271.54
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	7.188
PM7_Global_Hardness_ev	3.594
PM7_Global_Softness_ev	0.27824151363383415
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.8985
PM7_Electrophilicity_ev	3.655519755147468
OPENEYE_Name	7-chloro-2-phenyl-isothiazolo[5,4-c]pyridin-3-one
SMILES	c1ccc(cc1)n2c(=O)c3ccnc(c3s2)Cl
Canonical_SMILES	Clc1nccc2c1sn(c2=O)c1ccccc1
InChI	1/C12H7ClN2OS/c13-11-10-9(6-7-14-11)12(16)15(17-10)8-4-2-1-3-5-8/h1-7H
InChI_3D	1S/C12H7ClN2OS/c13-11-10-9(6-7-14-11)12(16)15(17-10)8-4-2-1-3-5-8/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,17,13,14,15,16/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCNNOSClHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s10;s8;s7d11;s9s12;d12;s10s14;s11;s1;s2;s3;s4;s5;s6;s7;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;.868,2.5138,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-.4327,-.2506,0;
Duplicates	CHEMBL104388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104388.sdf