CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103385 (3493)

Formula C₁₃H₁₃ClN₂O₃S₂

MW 344.83

InChIKey QFHMNAKJNFFYNX-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 -77.56265

PM7_Total_Energy_ev -3650.9194

PM7_Electronic_Energy_ev -24271.9723

PM7_Dipole_Debye 4.00601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 331.8

PM7_COSMO_Volue_cubic_ang 368.96

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 3.0343621930567317

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

SMILES c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(cs2)CC)Cl

Canonical_SMILES CCc1csc(c1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

InChI 1/C13H13ClN2O3S2/c1-2-9-7-12(20-8-9)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/c1-2-9-7-12(20-8-9)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;;;s5d6;s1d2;s3d4;d5;;;s7s12;s8s11;s11;d11;;;s6s10;s10s15d17d18;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s15;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.3133,.9518,0;1.0015,0,0;-4.6458,.5388,0;-6.1393,-.807,0;-.3065,.9518,0;-2.9517,.8996,0;2.1751,-1.6195,0;1.5883,-.8097,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.8821,-1.4765,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;1.789,1.1056,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.1834,-1.1031,0;-4.0071,1.6973,0;-2.313,2.0581,0;

Duplicates CHEMBL103385

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103385.sdf

Formula	C₁₃H₁₃ClN₂O₃S₂
MW	344.83
InChIKey	QFHMNAKJNFFYNX-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	-77.56265
PM7_Total_Energy_ev	-3650.9194
PM7_Electronic_Energy_ev	-24271.9723
PM7_Dipole_Debye	4.00601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	331.8
PM7_COSMO_Volue_cubic_ang	368.96
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	3.0343621930567317
OPENEYE_Name	1-(4-chlorophenyl)-3-[(4-ethyl-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2cc(cs2)CC)Cl
Canonical_SMILES	CCc1csc(c1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C13H13ClN2O3S2/c1-2-9-7-12(20-8-9)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/c1-2-9-7-12(20-8-9)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;;;s5d6;s1d2;s3d4;d5;;;s7s12;s8s11;s11;d11;;;s6s10;s10s15d17d18;s9;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s15;/rC:-4.4346,-.4387,0;-5.5961,.8502,0;-5.1814,-1.1116,0;-6.3428,.1773,0;;1.3133,.9518,0;1.0015,0,0;-4.6458,.5388,0;-6.1393,-.807,0;-.3065,.9518,0;-2.9517,.8996,0;2.1751,-1.6195,0;1.5883,-.8097,0;-3.9029,1.2082,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.8821,-1.4765,0;-3.9588,-.5923,0;-5.6996,1.3394,0;-5.0758,-1.6003,0;-6.818,.333,0;-.2944,-.4041,0;1.789,1.1056,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.1834,-1.1031,0;-4.0071,1.6973,0;-2.313,2.0581,0;
Duplicates	CHEMBL103385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103385.sdf