CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103154 (3261)

Formula C₁₃H₁₃ClN₂O₄S₂

MW 360.83

InChIKey ISCRFGDFTBFBJN-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.8553

PSA 121.12

MR 85.9394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.61633

PM7_Total_Energy_ev -3945.77858

PM7_Electronic_Energy_ev -26215.33521

PM7_Dipole_Debye 4.98577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 344.39

PM7_COSMO_Volue_cubic_ang 373.5

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.8688362926136364

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

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

Canonical_SMILES CCOc1ccc(s1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl

InChI 1/C13H13ClN2O4S2/c1-2-20-11-7-8-12(21-11)22(18,19)16-13(17)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C13H13ClN2O4S2/c1-2-20-11-7-8-12(21-11)22(18,19)16-13(17)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H2,15,16,17)

AuxInfo 1/1/N:12,13,3,4,1,2,5,6,8,7,9,10,11,22,14,15,16,17,18,19,20,21/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s7s11;s11;d11;;;s9s13;s9s10;s10s15d17d18;s8;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;;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;-2.7434,-.0784,0;-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;-1.2577,1.2604,0;.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;1.2949,-.4049,0;-2.4087,-.4499,0;-3.0781,.293,0;-3.1149,-.4132,0;-2.3353,.9624,0;-1.6658,.2196,0;4.7482,2.5176,0;3.5874,1.2321,0;

Duplicates CHEMBL103154

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103154.sdf

Formula	C₁₃H₁₃ClN₂O₄S₂
MW	360.83
InChIKey	ISCRFGDFTBFBJN-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.8553
PSA	121.12
MR	85.9394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.61633
PM7_Total_Energy_ev	-3945.77858
PM7_Electronic_Energy_ev	-26215.33521
PM7_Dipole_Debye	4.98577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	344.39
PM7_COSMO_Volue_cubic_ang	373.5
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.8688362926136364
OPENEYE_Name	1-(4-chlorophenyl)-3-[(5-ethoxy-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc(s2)OCC)Cl
Canonical_SMILES	CCOc1ccc(s1)S(=O)(=O)NC(=O)Nc1ccc(cc1)Cl
InChI	1/C13H13ClN2O4S2/c1-2-20-11-7-8-12(21-11)22(18,19)16-13(17)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C13H13ClN2O4S2/c1-2-20-11-7-8-12(21-11)22(18,19)16-13(17)15-10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H2,15,16,17)
AuxInfo	1/1/N:12,13,3,4,1,2,5,6,8,7,9,10,11,22,14,15,16,17,18,19,20,21/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:22.6/rA:35nCCCCCCCCCCCCCNNOOOOSSClHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;s7s11;s11;d11;;;s9s13;s9s10;s10s15d17d18;s8;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;;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;-2.7434,-.0784,0;-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;-1.2577,1.2604,0;.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;1.2949,-.4049,0;-2.4087,-.4499,0;-3.0781,.293,0;-3.1149,-.4132,0;-2.3353,.9624,0;-1.6658,.2196,0;4.7482,2.5176,0;3.5874,1.2321,0;
Duplicates	CHEMBL103154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103154.sdf