CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108128 (8692)

Formula C₂₁H₁₈ClF₃N₂O₂S₂

MW 486.96

InChIKey LEZOGQIPZGNLHW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 8.0012

PSA 95.68

MR 120.024

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.13248

PM7_Total_Energy_ev -5802.14342

PM7_Electronic_Energy_ev -45741.68699

PM7_Dipole_Debye 9.66684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 420.33

PM7_COSMO_Volue_cubic_ang 532.1

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.5725

PM7_Electronigativity_ev 5.5725

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.858923356530384

OPENEYE_Name (~{E})-2-(2-chlorophenyl)-~{N}-[5-propyl-4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]ethenesulfonamide

SMILES c1ccc(c(c1)C=CS(=O)(=O)Nc2nc(c(s2)CCC)c3ccc(cc3)C(F)(F)F)Cl

Canonical_SMILES CCCc1sc(nc1c1ccc(cc1)C(F)(F)F)NS(=O)(=O)/C=C/c1ccccc1Cl

InChI 1/C21H18ClF3N2O2S2/c1-2-5-18-19(15-8-10-16(11-9-15)21(23,24)25)26-20(30-18)27-31(28,29)13-12-14-6-3-4-7-17(14)22/h3-4,6-13H,2,5H2,1H3,(H,26,27)/f/h27H

InChI_3D 1S/C21H18ClF3N2O2S2/c1-2-5-18-19(15-8-10-16(11-9-15)21(23,24)25)26-20(30-18)27-31(28,29)13-12-14-6-3-4-7-17(14)22/h3-4,6-13H,2,5H2,1H3,(H,26,27)/b13-12+

AuxInfo 1/1/N:18,20,1,2,19,5,8,3,4,6,7,16,17,10,9,11,12,14,13,15,21,31,26,27,28,22,23,24,25,29,30/E:(8,9)(10,11)(23,24,25)(28,29)/F:m/E:m/CRV:31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOFFFSSClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;d13;;s10;w16;;s14;s18s19;s11;s13d15;s15;;;s21;s21;s21;s14s15;s17s23d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:1.611,6.5127,0;2.5607,6.826,0;-.1807,-1.7212,0;-1.583,-.6995,0;1.4018,5.5348,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;3.3088,6.1546,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;-2.9504,-4.0496,0;.5007,1.5426,0;2.4738,2.2375,0;3.8514,4.502,0;1.2389,6.8467,0;2.6631,7.3154,0;.3166,-1.7734,0;-1.7851,-.2422,0;.9263,5.3802,0;-.5685,-2.99,0;-2.6719,-1.4575,0;3.7836,6.3113,0;1.465,3.7316,0;3.1587,3.3693,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;

Duplicates CHEMBL108128

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108128.sdf

Formula	C₂₁H₁₈ClF₃N₂O₂S₂
MW	486.96
InChIKey	LEZOGQIPZGNLHW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	8.0012
PSA	95.68
MR	120.024
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.13248
PM7_Total_Energy_ev	-5802.14342
PM7_Electronic_Energy_ev	-45741.68699
PM7_Dipole_Debye	9.66684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	420.33
PM7_COSMO_Volue_cubic_ang	532.1
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.5725
PM7_Electronigativity_ev	5.5725
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.858923356530384
OPENEYE_Name	(~{E})-2-(2-chlorophenyl)-~{N}-[5-propyl-4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]ethenesulfonamide
SMILES	c1ccc(c(c1)C=CS(=O)(=O)Nc2nc(c(s2)CCC)c3ccc(cc3)C(F)(F)F)Cl
Canonical_SMILES	CCCc1sc(nc1c1ccc(cc1)C(F)(F)F)NS(=O)(=O)/C=C/c1ccccc1Cl
InChI	1/C21H18ClF3N2O2S2/c1-2-5-18-19(15-8-10-16(11-9-15)21(23,24)25)26-20(30-18)27-31(28,29)13-12-14-6-3-4-7-17(14)22/h3-4,6-13H,2,5H2,1H3,(H,26,27)/f/h27H
InChI_3D	1S/C21H18ClF3N2O2S2/c1-2-5-18-19(15-8-10-16(11-9-15)21(23,24)25)26-20(30-18)27-31(28,29)13-12-14-6-3-4-7-17(14)22/h3-4,6-13H,2,5H2,1H3,(H,26,27)/b13-12+
AuxInfo	1/1/N:18,20,1,2,19,5,8,3,4,6,7,16,17,10,9,11,12,14,13,15,21,31,26,27,28,22,23,24,25,29,30/E:(8,9)(10,11)(23,24,25)(28,29)/F:m/E:m/CRV:31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNOOFFFSSClHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;d13;;s10;w16;;s14;s18s19;s11;s13d15;s15;;;s21;s21;s21;s14s15;s17s23d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:1.611,6.5127,0;2.5607,6.826,0;-.1807,-1.7212,0;-1.583,-.6995,0;1.4018,5.5348,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;3.3088,6.1546,0;-.5889,-.8082,0;2.1499,4.8634,0;-1.7727,-2.4331,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-2.3616,-3.2414,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;-2.9504,-4.0496,0;.5007,1.5426,0;2.4738,2.2375,0;3.8514,4.502,0;1.2389,6.8467,0;2.6631,7.3154,0;.3166,-1.7734,0;-1.7851,-.2422,0;.9263,5.3802,0;-.5685,-2.99,0;-2.6719,-1.4575,0;3.7836,6.3113,0;1.465,3.7316,0;3.1587,3.3693,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;
Duplicates	CHEMBL108128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108128.sdf