CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101959 (2109)

Formula C₁₄H₁₅ClN₂O₃S₂

MW 358.86

InChIKey GDVJLFZTPGECPZ-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

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 3.99

logP 5.58

PSA 111.89

MR 89.2204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.36795

PM7_Total_Energy_ev -3800.94898

PM7_Electronic_Energy_ev -26203.72192

PM7_Dipole_Debye 4.86025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 348.12

PM7_COSMO_Volue_cubic_ang 387.68

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 3.0240382978723406

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

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

Canonical_SMILES Clc1ccc(cc1)NC(=O)NS(=O)(=O)c1ccc(s1)C(C)C

InChI 1/C14H15ClN2O3S2/c1-9(2)12-7-8-13(21-12)22(19,20)17-14(18)16-11-5-3-10(15)4-6-11/h3-9H,1-2H3,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C14H15ClN2O3S2/c1-9(2)12-7-8-13(21-12)22(19,20)17-14(18)16-11-5-3-10(15)4-6-11/h3-9H,1-2H3,(H2,16,17,18)

AuxInfo 1/1/N:12,13,3,4,1,2,5,6,14,8,7,9,10,11,22,15,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;;s9s12s13;s7s11;s11;d11;;;s9s10;s10s16d18d19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s15;s16;/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;-1.5663,.3092,0;-.9491,2.2116,0;-1.2577,1.2604,0;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;1.2949,-.4049,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-1.7333,1.4147,0;4.7482,2.5176,0;3.5874,1.2321,0;

Duplicates CHEMBL101959

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101959.sdf

Formula	C₁₄H₁₅ClN₂O₃S₂
MW	358.86
InChIKey	GDVJLFZTPGECPZ-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
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	3.99
logP	5.58
PSA	111.89
MR	89.2204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.36795
PM7_Total_Energy_ev	-3800.94898
PM7_Electronic_Energy_ev	-26203.72192
PM7_Dipole_Debye	4.86025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	348.12
PM7_COSMO_Volue_cubic_ang	387.68
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	3.0240382978723406
OPENEYE_Name	1-(4-chlorophenyl)-3-[(5-isopropyl-2-thienyl)sulfonyl]urea
SMILES	c1cc(ccc1NC(=O)NS(=O)(=O)c2ccc(s2)C(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)NS(=O)(=O)c1ccc(s1)C(C)C
InChI	1/C14H15ClN2O3S2/c1-9(2)12-7-8-13(21-12)22(19,20)17-14(18)16-11-5-3-10(15)4-6-11/h3-9H,1-2H3,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C14H15ClN2O3S2/c1-9(2)12-7-8-13(21-12)22(19,20)17-14(18)16-11-5-3-10(15)4-6-11/h3-9H,1-2H3,(H2,16,17,18)
AuxInfo	1/1/N:12,13,3,4,1,2,5,6,14,8,7,9,10,11,22,15,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;;s9s12s13;s7s11;s11;d11;;;s9s10;s10s16d18d19;s8;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s15;s16;/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;-1.5663,.3092,0;-.9491,2.2116,0;-1.2577,1.2604,0;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;1.2949,-.4049,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-1.7333,1.4147,0;4.7482,2.5176,0;3.5874,1.2321,0;
Duplicates	CHEMBL101959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101959.sdf