CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106479 (6832)

Formula C₂₃H₁₆F₂N₂O₂S₂

MW 454.51

InChIKey CQSRWNSLQYMOJI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

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 6.02

logP 7.3217

PSA 95.68

MR 120.784

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.14396

PM7_Total_Energy_ev -5286.59075

PM7_Electronic_Energy_ev -42965.01344

PM7_Dipole_Debye 6.80604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 398.51

PM7_COSMO_Volue_cubic_ang 505.67

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.558549398130362

OPENEYE_Name (~{E})-2-(3,4-difluorophenyl)-~{N}-(4,5-diphenylthiazol-2-yl)ethenesulfonamide

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(c(c3)F)F)c4ccccc4

Canonical_SMILES Fc1ccc(cc1F)/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1

InChI 1/C23H16F2N2O2S2/c24-19-12-11-16(15-20(19)25)13-14-31(28,29)27-23-26-21(17-7-3-1-4-8-17)22(30-23)18-9-5-2-6-10-18/h1-15H,(H,26,27)/f/h27H

InChI_3D 1S/C23H16F2N2O2S2/c24-19-12-11-16(15-20(19)25)13-14-31(28,29)27-23-26-21(17-7-3-1-4-8-17)22(30-23)18-9-5-2-6-10-18/h1-15H,(H,26,27)/b14-13+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,22,23,13,16,14,15,17,18,19,20,21,28,29,24,25,26,27,30,31/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/CRV:31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOFFSSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;s15d19;;s16;w22;s19d21;s21;;;s17;s18;s20s21;s23s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s25;/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;1.4086,5.5346,0;1.6136,6.5134,0;3.1059,5.1741,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;2.5696,6.8241,0;3.3206,6.1561,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;2.7745,7.8029,0;4.2716,6.4652,0;.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;.9331,5.38,0;1.2415,6.8474,0;3.4765,4.8385,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL106479

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106479.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106479.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106479.sdf

Formula	C₂₃H₁₆F₂N₂O₂S₂
MW	454.51
InChIKey	CQSRWNSLQYMOJI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
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	6.02
logP	7.3217
PSA	95.68
MR	120.784
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.14396
PM7_Total_Energy_ev	-5286.59075
PM7_Electronic_Energy_ev	-42965.01344
PM7_Dipole_Debye	6.80604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	398.51
PM7_COSMO_Volue_cubic_ang	505.67
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.558549398130362
OPENEYE_Name	(~{E})-2-(3,4-difluorophenyl)-~{N}-(4,5-diphenylthiazol-2-yl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(c(c3)F)F)c4ccccc4
Canonical_SMILES	Fc1ccc(cc1F)/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1
InChI	1/C23H16F2N2O2S2/c24-19-12-11-16(15-20(19)25)13-14-31(28,29)27-23-26-21(17-7-3-1-4-8-17)22(30-23)18-9-5-2-6-10-18/h1-15H,(H,26,27)/f/h27H
InChI_3D	1S/C23H16F2N2O2S2/c24-19-12-11-16(15-20(19)25)13-14-31(28,29)27-23-26-21(17-7-3-1-4-8-17)22(30-23)18-9-5-2-6-10-18/h1-15H,(H,26,27)/b14-13+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,22,23,13,16,14,15,17,18,19,20,21,28,29,24,25,26,27,30,31/E:(3,4)(5,6)(7,8)(9,10)(28,29)/F:m/E:m/CRV:31.6/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNOOFFSSHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;s14;s15d19;;s16;w22;s19d21;s21;;;s17;s18;s20s21;s23s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s25;/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;1.4086,5.5346,0;1.6136,6.5134,0;3.1059,5.1741,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;2.5696,6.8241,0;3.3206,6.1561,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;2.7745,7.8029,0;4.2716,6.4652,0;.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;.9331,5.38,0;1.2415,6.8474,0;3.4765,4.8385,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL106479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106479.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106479.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106479.sdf