CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102663 (2801)

Formula C₁₂H₁₁ClN₂O₃S₃

MW 362.86

InChIKey PYEQVUHCGMMISO-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 5.1785

PSA 137.19

MR 86.3614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.25743

PM7_Total_Energy_ev -3677.67151

PM7_Electronic_Energy_ev -24129.95162

PM7_Dipole_Debye 3.70658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 335.45

PM7_COSMO_Volue_cubic_ang 375.91

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 3.336089135021097

OPENEYE_Name 1-(4-chlorophenyl)-3-[(5-methylsulfanyl-2-thienyl)sulfonyl]urea

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc(s2)SC)Cl

Canonical_SMILES CSc1ccc(s1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

InChI 1/C12H11ClN2O3S3/c1-19-10-6-7-11(20-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C12H11ClN2O3S3/c1-19-10-6-7-11(20-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)

AuxInfo 1/1/N:12,3,4,1,2,5,6,8,7,9,10,11,21,13,14,15,16,17,19,18,20/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:21.6/rA:32nCCCCCCCCCCCCNNOOOSSSClHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s7s11;s11;d11;;;s9s10;s9s12;s10s14d16d17;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s14;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;-2.0006,.591,0;4.377,2.8527,0;3.2163,1.5672,0;2.6834,3.2152,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.2164,6.7743,0;3.3666,4.3441,0;5.9094,3.7999,0;3.6804,5.8155,0;6.2253,5.2709,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;4.7482,2.5176,0;3.5874,1.2321,0;

Duplicates CHEMBL102663

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102663.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102663.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102663.sdf

Formula	C₁₂H₁₁ClN₂O₃S₃
MW	362.86
InChIKey	PYEQVUHCGMMISO-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	5.1785
PSA	137.19
MR	86.3614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.25743
PM7_Total_Energy_ev	-3677.67151
PM7_Electronic_Energy_ev	-24129.95162
PM7_Dipole_Debye	3.70658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	335.45
PM7_COSMO_Volue_cubic_ang	375.91
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	3.336089135021097
OPENEYE_Name	1-(4-chlorophenyl)-3-[(5-methylsulfanyl-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc(s2)SC)Cl
Canonical_SMILES	CSc1ccc(s1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C12H11ClN2O3S3/c1-19-10-6-7-11(20-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C12H11ClN2O3S3/c1-19-10-6-7-11(20-10)21(17,18)15-12(16)14-9-4-2-8(13)3-5-9/h2-7H,1H3,(H2,14,15,16)
AuxInfo	1/1/N:12,3,4,1,2,5,6,8,7,9,10,11,21,13,14,15,16,17,19,18,20/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:21.6/rA:32nCCCCCCCCCCCCNNOOOSSSClHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s7s11;s11;d11;;;s9s10;s9s12;s10s14d16d17;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s14;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;-.3065,.9518,0;1.3133,.9518,0;3.4256,2.545,0;-2.0006,.591,0;4.377,2.8527,0;3.2163,1.5672,0;2.6834,3.2152,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.2164,6.7743,0;3.3666,4.3441,0;5.9094,3.7999,0;3.6804,5.8155,0;6.2253,5.2709,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.6658,.2196,0;-2.3353,.9624,0;-2.372,.2563,0;4.7482,2.5176,0;3.5874,1.2321,0;
Duplicates	CHEMBL102663
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102663.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102663.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102663.sdf