CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110922 (11827)

Formula C₂₂H₂₁F₃N₂O₂S₂

MW 466.54

InChIKey UQLXZIMZWXRENI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

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 6.23

logP 7.6562

PSA 95.68

MR 119.98

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.17188

PM7_Total_Energy_ev -5698.78951

PM7_Electronic_Energy_ev -45648.09052

PM7_Dipole_Debye 10.01058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 422.57

PM7_COSMO_Volue_cubic_ang 530.11

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 3.7553153822249845

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

SMILES c1cc(ccc1c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)C)CCC)C(F)(F)F

Canonical_SMILES CCCc1sc(nc1c1ccc(cc1)C(F)(F)F)NS(=O)(=O)/C=C/c1ccc(cc1)C

InChI 1/C22H21F3N2O2S2/c1-3-4-19-20(17-9-11-18(12-10-17)22(23,24)25)26-21(30-19)27-31(28,29)14-13-16-7-5-15(2)6-8-16/h5-14H,3-4H2,1-2H3,(H,26,27)/f/h27H

InChI_3D 1S/C22H21F3N2O2S2/c1-3-4-19-20(17-9-11-18(12-10-17)22(23,24)25)26-21(30-19)27-31(28,29)14-13-16-7-5-15(2)6-8-16/h5-14H,3-4H2,1-2H3,(H,26,27)/b14-13+

AuxInfo 1/1/N:19,18,21,20,7,8,3,4,1,2,5,6,16,17,11,10,9,12,14,13,15,22,27,28,29,23,24,25,26,30,31/E:(5,6)(7,8)(9,10)(11,12)(23,24,25)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;s9;d13;;s10;w16;s11;;s14;s19s20;s12;s13d15;s15;;;s22;s22;s22;s14s15;s17s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;3.1023,5.1684,0;1.4057,5.5314,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;3.3126,6.1513,0;1.616,6.5143,0;-.5889,-.8082,0;2.1499,4.8634,0;2.5705,6.8293,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;2.7797,7.8072,0;-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;.3166,-1.7734,0;-1.7851,-.2422,0;3.473,4.8328,0;.9302,5.3768,0;-.5685,-2.99,0;-2.6719,-1.4575,0;3.7888,6.3038,0;1.2439,6.8483,0;1.465,3.7316,0;3.1587,3.3693,0;3.2687,7.7026,0;2.2908,7.9118,0;2.8843,8.2961,0;-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 CHEMBL110922

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110922.sdf

Formula	C₂₂H₂₁F₃N₂O₂S₂
MW	466.54
InChIKey	UQLXZIMZWXRENI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
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	6.23
logP	7.6562
PSA	95.68
MR	119.98
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.17188
PM7_Total_Energy_ev	-5698.78951
PM7_Electronic_Energy_ev	-45648.09052
PM7_Dipole_Debye	10.01058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	422.57
PM7_COSMO_Volue_cubic_ang	530.11
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	3.7553153822249845
OPENEYE_Name	(~{E})-~{N}-[5-propyl-4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]-2-(p-tolyl)ethenesulfonamide
SMILES	c1cc(ccc1c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)C)CCC)C(F)(F)F
Canonical_SMILES	CCCc1sc(nc1c1ccc(cc1)C(F)(F)F)NS(=O)(=O)/C=C/c1ccc(cc1)C
InChI	1/C22H21F3N2O2S2/c1-3-4-19-20(17-9-11-18(12-10-17)22(23,24)25)26-21(30-19)27-31(28,29)14-13-16-7-5-15(2)6-8-16/h5-14H,3-4H2,1-2H3,(H,26,27)/f/h27H
InChI_3D	1S/C22H21F3N2O2S2/c1-3-4-19-20(17-9-11-18(12-10-17)22(23,24)25)26-21(30-19)27-31(28,29)14-13-16-7-5-15(2)6-8-16/h5-14H,3-4H2,1-2H3,(H,26,27)/b14-13+
AuxInfo	1/1/N:19,18,21,20,7,8,3,4,1,2,5,6,16,17,11,10,9,12,14,13,15,22,27,28,29,23,24,25,26,30,31/E:(5,6)(7,8)(9,10)(11,12)(23,24,25)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNOOFFFSSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;s9;d13;;s10;w16;s11;;s14;s19s20;s12;s13d15;s15;;;s22;s22;s22;s14s15;s17s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:-.1807,-1.7212,0;-1.583,-.6995,0;3.1023,5.1684,0;1.4057,5.5314,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;3.3126,6.1513,0;1.616,6.5143,0;-.5889,-.8082,0;2.1499,4.8634,0;2.5705,6.8293,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;2.7797,7.8072,0;-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;.3166,-1.7734,0;-1.7851,-.2422,0;3.473,4.8328,0;.9302,5.3768,0;-.5685,-2.99,0;-2.6719,-1.4575,0;3.7888,6.3038,0;1.2439,6.8483,0;1.465,3.7316,0;3.1587,3.3693,0;3.2687,7.7026,0;2.2908,7.9118,0;2.8843,8.2961,0;-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	CHEMBL110922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110922.sdf