CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110838 (11731)

Formula C₂₄H₁₇F₃N₂O₂S₂

MW 486.53

InChIKey JPWCRQHCISEBOA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

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 6.65

logP 8.0623

PSA 95.68

MR 125.87

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.59588

PM7_Total_Energy_ev -5889.43095

PM7_Electronic_Energy_ev -47818.18308

PM7_Dipole_Debye 6.34548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -1.535

PM7_COSMO_Area_square_ang 426.82

PM7_COSMO_Volue_cubic_ang 536.38

PM7_Electron_Affinity_ev 1.535

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 3.768316722863442

OPENEYE_Name (~{E})-~{N}-(4,5-diphenylthiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethenesulfonamide

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)C(F)(F)F)c4ccccc4

Canonical_SMILES O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C24H17F3N2O2S2/c25-24(26,27)20-13-11-17(12-14-20)15-16-33(30,31)29-23-28-21(18-7-3-1-4-8-18)22(32-23)19-9-5-2-6-10-19/h1-16H,(H,28,29)/f/h29H

InChI_3D 1S/C24H17F3N2O2S2/c25-24(26,27)20-13-11-17(12-14-20)15-16-33(30,31)29-23-28-21(18-7-3-1-4-8-18)22(32-23)19-9-5-2-6-10-19/h1-16H,(H,28,29)/b16-15+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,17,15,16,18,19,20,21,24,29,30,31,25,26,27,28,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)(30,31)/F:m/E:m/CRV:33.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFSSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;w22;s18;s19d21;s21;;;s24;s24;s24;s20s21;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s26;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4057,5.5314,0;3.1023,5.1684,0;1.616,6.5143,0;3.3126,6.1513,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;2.5705,6.8293,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;2.7797,7.8072,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;1.8019,8.0164,0;3.7576,7.598,0;2.989,8.785,0;.5007,1.5426,0;2.4738,2.2375,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.9302,5.3768,0;3.473,4.8328,0;1.2439,6.8483,0;3.7888,6.3038,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL110838

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110838.sdf

Formula	C₂₄H₁₇F₃N₂O₂S₂
MW	486.53
InChIKey	JPWCRQHCISEBOA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
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	6.65
logP	8.0623
PSA	95.68
MR	125.87
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.59588
PM7_Total_Energy_ev	-5889.43095
PM7_Electronic_Energy_ev	-47818.18308
PM7_Dipole_Debye	6.34548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-1.535
PM7_COSMO_Area_square_ang	426.82
PM7_COSMO_Volue_cubic_ang	536.38
PM7_Electron_Affinity_ev	1.535
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	3.768316722863442
OPENEYE_Name	(~{E})-~{N}-(4,5-diphenylthiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)C(F)(F)F)c4ccccc4
Canonical_SMILES	O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C24H17F3N2O2S2/c25-24(26,27)20-13-11-17(12-14-20)15-16-33(30,31)29-23-28-21(18-7-3-1-4-8-18)22(32-23)19-9-5-2-6-10-19/h1-16H,(H,28,29)/f/h29H
InChI_3D	1S/C24H17F3N2O2S2/c25-24(26,27)20-13-11-17(12-14-20)15-16-33(30,31)29-23-28-21(18-7-3-1-4-8-18)22(32-23)19-9-5-2-6-10-19/h1-16H,(H,28,29)/b16-15+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,17,15,16,18,19,20,21,24,29,30,31,25,26,27,28,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)(30,31)/F:m/E:m/CRV:33.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFSSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;w22;s18;s19d21;s21;;;s24;s24;s24;s20s21;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s26;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4057,5.5314,0;3.1023,5.1684,0;1.616,6.5143,0;3.3126,6.1513,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;2.5705,6.8293,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;2.7797,7.8072,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;1.8019,8.0164,0;3.7576,7.598,0;2.989,8.785,0;.5007,1.5426,0;2.4738,2.2375,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.9302,5.3768,0;3.473,4.8328,0;1.2439,6.8483,0;3.7888,6.3038,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL110838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110838.sdf