CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198337 (2541258)

Formula C₁₆H₁₄ClN₃O₃S₃

MW 427.94

InChIKey WSDOBICTXBYJRN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.447

PSA 143.1

MR 104.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.3351

PM7_Total_Energy_ev -4393.89073

PM7_Electronic_Energy_ev -34599.23454

PM7_Dipole_Debye 8.03529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.905

PM7_COSMO_Area_square_ang 348.66

PM7_COSMO_Volue_cubic_ang 462.52

PM7_Electron_Affinity_ev 1.905

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -5.5655

PM7_Electronigativity_ev 5.5655

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 4.230950723944816

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

SMILES c1cc(ccc1CSc2nnc(s2)NS(=O)(=O)c3ccc(cc3)OC)Cl

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)SCc1ccc(cc1)Cl

InChI 1/C16H14ClN3O3S3/c1-23-13-6-8-14(9-7-13)26(21,22)20-15-18-19-16(25-15)24-10-11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,18,20)/f/h20H

InChI_3D 1S/C16H14ClN3O3S3/c1-23-13-6-8-14(9-7-13)26(21,22)20-15-18-19-16(25-15)24-10-11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,18,20)

AuxInfo 1/1/N:15,1,2,7,8,3,4,5,6,16,9,12,10,11,13,14,26,17,18,19,20,21,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSSSClHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s9;d13;d14s17;s13;;;s10s15;s13s14;s14s16;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s19;/rC:-3.8456,-2.0077,0;-5.007,-.7189,0;.8384,3.9243,0;2.535,3.5612,0;.628,2.9414,0;2.3246,2.5783,0;-4.5923,-2.6806,0;-5.7538,-1.3918,0;-4.0567,-1.0302,0;1.7908,4.2293,0;1.3701,2.2634,0;-5.5502,-2.3761,0;;-1.6198,0,0;2.9516,5.5148,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;2.0001,5.2071,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-6.2931,-3.0455,0;-3.3697,-2.1614,0;-5.1105,-.2297,0;.4678,4.26,0;3.0105,3.7158,0;.1518,2.789,0;2.6967,2.2443,0;-4.4867,-3.1694,0;-6.2289,-1.2361,0;3.1054,5.0391,0;2.7977,5.9906,0;3.4273,5.6687,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;

Duplicates CHEMBL5198337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198337.sdf

Formula	C₁₆H₁₄ClN₃O₃S₃
MW	427.94
InChIKey	WSDOBICTXBYJRN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.447
PSA	143.1
MR	104.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.3351
PM7_Total_Energy_ev	-4393.89073
PM7_Electronic_Energy_ev	-34599.23454
PM7_Dipole_Debye	8.03529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.905
PM7_COSMO_Area_square_ang	348.66
PM7_COSMO_Volue_cubic_ang	462.52
PM7_Electron_Affinity_ev	1.905
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-5.5655
PM7_Electronigativity_ev	5.5655
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	4.230950723944816
OPENEYE_Name	~{N}-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1CSc2nnc(s2)NS(=O)(=O)c3ccc(cc3)OC)Cl
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)SCc1ccc(cc1)Cl
InChI	1/C16H14ClN3O3S3/c1-23-13-6-8-14(9-7-13)26(21,22)20-15-18-19-16(25-15)24-10-11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,18,20)/f/h20H
InChI_3D	1S/C16H14ClN3O3S3/c1-23-13-6-8-14(9-7-13)26(21,22)20-15-18-19-16(25-15)24-10-11-2-4-12(17)5-3-11/h2-9H,10H2,1H3,(H,18,20)
AuxInfo	1/1/N:15,1,2,7,8,3,4,5,6,16,9,12,10,11,13,14,26,17,18,19,20,21,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(21,22)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOSSSClHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;;;;s9;d13;d14s17;s13;;;s10s15;s13s14;s14s16;s11s19d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s19;/rC:-3.8456,-2.0077,0;-5.007,-.7189,0;.8384,3.9243,0;2.535,3.5612,0;.628,2.9414,0;2.3246,2.5783,0;-4.5923,-2.6806,0;-5.7538,-1.3918,0;-4.0567,-1.0302,0;1.7908,4.2293,0;1.3701,2.2634,0;-5.5502,-2.3761,0;;-1.6198,0,0;2.9516,5.5148,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;2.1386,1.0763,0;.1829,1.4948,0;2.0001,5.2071,0;-.8125,.5908,0;-2.571,.3086,0;1.1608,1.2855,0;-6.2931,-3.0455,0;-3.3697,-2.1614,0;-5.1105,-.2297,0;.4678,4.26,0;3.0105,3.7158,0;.1518,2.789,0;2.6967,2.2443,0;-4.4867,-3.1694,0;-6.2289,-1.2361,0;3.1054,5.0391,0;2.7977,5.9906,0;3.4273,5.6687,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.3226,-.0274,0;
Duplicates	CHEMBL5198337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198337.sdf