CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198313 (2541231)

Formula C₁₅H₁₂ClN₃O₂S₃

MW 397.91

InChIKey JVFUONJWGAJUDC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 5.4384

PSA 133.87

MR 98.2407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.73318

PM7_Total_Energy_ev -3948.84641

PM7_Electronic_Energy_ev -27666.7778

PM7_Dipole_Debye 6.14022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -1.942

PM7_COSMO_Area_square_ang 362.99

PM7_COSMO_Volue_cubic_ang 415.54

PM7_Electron_Affinity_ev 1.942

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 7.243

PM7_Global_Hardness_ev 3.6215

PM7_Global_Softness_ev 0.2761286759629988

PM7_Chemical_Potential_ev -5.5635

PM7_Electronigativity_ev 5.5635

PM7_Back_Donation_Energy_ev -0.905375

PM7_Electrophilicity_ev 4.273440873947259

OPENEYE_Name ~{N}-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)SCc3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)CSc1nnc(s1)NS(=O)(=O)c1ccccc1

InChI 1/C15H12ClN3O2S3/c16-12-8-6-11(7-9-12)10-22-15-18-17-14(23-15)19-24(20,21)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,19)/f/h19H

InChI_3D 1S/C15H12ClN3O2S3/c16-12-8-6-11(7-9-12)10-22-15-18-17-14(23-15)19-24(20,21)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,19)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,10,12,11,13,14,24,16,17,18,19,20,22,21,23/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCCNNNOOSSSClHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10;d13;d14s16;s13;;;s13s14;s14s15;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s18;/rC:1.7908,4.2293,0;2.535,3.5612,0;.8384,3.9243,0;-3.8456,-2.0077,0;-5.007,-.7189,0;2.3246,2.5783,0;.628,2.9414,0;-4.5923,-2.6806,0;-5.7538,-1.3918,0;-4.0567,-1.0302,0;1.3701,2.2634,0;-5.5502,-2.3761,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-6.2931,-3.0455,0;1.8954,4.7182,0;3.0105,3.7158,0;.4678,4.26,0;-3.3697,-2.1614,0;-5.1105,-.2297,0;2.6967,2.2443,0;.1518,2.789,0;-4.4867,-3.1694,0;-6.2289,-1.2361,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;

Duplicates CHEMBL5198313

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198313.sdf

Formula	C₁₅H₁₂ClN₃O₂S₃
MW	397.91
InChIKey	JVFUONJWGAJUDC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	5.4384
PSA	133.87
MR	98.2407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.73318
PM7_Total_Energy_ev	-3948.84641
PM7_Electronic_Energy_ev	-27666.7778
PM7_Dipole_Debye	6.14022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-1.942
PM7_COSMO_Area_square_ang	362.99
PM7_COSMO_Volue_cubic_ang	415.54
PM7_Electron_Affinity_ev	1.942
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	7.243
PM7_Global_Hardness_ev	3.6215
PM7_Global_Softness_ev	0.2761286759629988
PM7_Chemical_Potential_ev	-5.5635
PM7_Electronigativity_ev	5.5635
PM7_Back_Donation_Energy_ev	-0.905375
PM7_Electrophilicity_ev	4.273440873947259
OPENEYE_Name	~{N}-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)SCc3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)CSc1nnc(s1)NS(=O)(=O)c1ccccc1
InChI	1/C15H12ClN3O2S3/c16-12-8-6-11(7-9-12)10-22-15-18-17-14(23-15)19-24(20,21)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,19)/f/h19H
InChI_3D	1S/C15H12ClN3O2S3/c16-12-8-6-11(7-9-12)10-22-15-18-17-14(23-15)19-24(20,21)13-4-2-1-3-5-13/h1-9H,10H2,(H,17,19)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,10,12,11,13,14,24,16,17,18,19,20,22,21,23/E:(2,3)(4,5)(6,7)(8,9)(20,21)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCCNNNOOSSSClHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10;d13;d14s16;s13;;;s13s14;s14s15;s11s18d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s18;/rC:1.7908,4.2293,0;2.535,3.5612,0;.8384,3.9243,0;-3.8456,-2.0077,0;-5.007,-.7189,0;2.3246,2.5783,0;.628,2.9414,0;-4.5923,-2.6806,0;-5.7538,-1.3918,0;-4.0567,-1.0302,0;1.3701,2.2634,0;-5.5502,-2.3761,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-6.2931,-3.0455,0;1.8954,4.7182,0;3.0105,3.7158,0;.4678,4.26,0;-3.3697,-2.1614,0;-5.1105,-.2297,0;2.6967,2.2443,0;.1518,2.789,0;-4.4867,-3.1694,0;-6.2289,-1.2361,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;
Duplicates	CHEMBL5198313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198313.sdf