CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103687 (3795)

Formula C₁₃H₁₃ClN₂O₃S₂

MW 344.83

InChIKey MTVQSMGPPRCUAY-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

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 3.62

logP 5.019

PSA 111.89

MR 84.4134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.32127

PM7_Total_Energy_ev -3650.93693

PM7_Electronic_Energy_ev -24943.66978

PM7_Dipole_Debye 3.78882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 319.98

PM7_COSMO_Volue_cubic_ang 367.36

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.8595307561390713

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

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2c(ccs2)CC)Cl

Canonical_SMILES CCc1ccsc1S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

InChI 1/C13H13ClN2O3S2/c1-2-9-7-8-20-12(9)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-8H,2H2,1H3,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C13H13ClN2O3S2/c1-2-9-7-8-20-12(9)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-8H,2H2,1H3,(H2,15,16,17)

AuxInfo 1/1/N:12,13,3,4,1,2,5,6,7,9,8,10,11,21,14,15,16,17,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;;;s7s12;s8s11;s11;d11;;;s6s10;s10s15d17d18;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s15;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;-.3065,.9518,0;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;1.3133,.9518,0;3.4256,2.545,0;2.1751,-1.6195,0;1.5883,-.8097,0;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;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;-.7821,1.1061,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.1834,-1.1031,0;1.9932,-.5163,0;4.7482,2.5176,0;3.5874,1.2321,0;

Duplicates CHEMBL103687

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103687.sdf

Formula	C₁₃H₁₃ClN₂O₃S₂
MW	344.83
InChIKey	MTVQSMGPPRCUAY-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
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	3.62
logP	5.019
PSA	111.89
MR	84.4134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.32127
PM7_Total_Energy_ev	-3650.93693
PM7_Electronic_Energy_ev	-24943.66978
PM7_Dipole_Debye	3.78882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	319.98
PM7_COSMO_Volue_cubic_ang	367.36
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.8595307561390713
OPENEYE_Name	1-(4-chlorophenyl)-3-[(3-ethyl-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2c(ccs2)CC)Cl
Canonical_SMILES	CCc1ccsc1S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C13H13ClN2O3S2/c1-2-9-7-8-20-12(9)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-8H,2H2,1H3,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C13H13ClN2O3S2/c1-2-9-7-8-20-12(9)21(18,19)16-13(17)15-11-5-3-10(14)4-6-11/h3-8H,2H2,1H3,(H2,15,16,17)
AuxInfo	1/1/N:12,13,3,4,1,2,5,6,7,9,8,10,11,21,14,15,16,17,18,19,20/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;;;s7s12;s8s11;s11;d11;;;s6s10;s10s15d17d18;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s15;/rC:3.8422,4.4986,0;5.5387,4.1355,0;4.0525,5.4815,0;5.7491,5.1184,0;;-.3065,.9518,0;1.0015,0,0;4.5863,3.8306,0;5.0071,5.7964,0;1.3133,.9518,0;3.4256,2.545,0;2.1751,-1.6195,0;1.5883,-.8097,0;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;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;-.7821,1.1061,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.1834,-1.1031,0;1.9932,-.5163,0;4.7482,2.5176,0;3.5874,1.2321,0;
Duplicates	CHEMBL103687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103687.sdf