CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110762 (11648)

Formula C₂₅H₂₀N₂O₄S₂

MW 476.56

InChIKey HFFMZEZZMZXCMC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 6.8301

PSA 121.98

MR 132.147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.37297

PM7_Total_Energy_ev -5245.7177

PM7_Electronic_Energy_ev -46121.99616

PM7_Dipole_Debye 8.12559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 440.28

PM7_COSMO_Volue_cubic_ang 546.31

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.583464679840883

OPENEYE_Name methyl 4-[(~{E})-2-[(4,5-diphenylthiazol-2-yl)sulfamoyl]vinyl]benzoate

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

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

InChI 1/C25H20N2O4S2/c1-31-24(28)21-14-12-18(13-15-21)16-17-33(29,30)27-25-26-22(19-8-4-2-5-9-19)23(32-25)20-10-6-3-7-11-20/h2-17H,1H3,(H,26,27)/f/h27H

InChI_3D 1S/C25H20N2O4S2/c1-31-24(28)21-14-12-18(13-15-21)16-17-33(29,30)27-25-26-22(19-8-4-2-5-9-19)23(32-25)20-10-6-3-7-11-20/h2-17H,1H3,(H,26,27)/b17-16+

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,17,15,16,18,19,20,24,21,26,27,28,29,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(29,30)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;w22;s18;;s19d21;s21;d24;;;s24s25;s20s21;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s25;s25;s25;s27;/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;3.9404,9.0928,0;1.0014,0,0;2.2646,1.2597,0;2.0375,8.4773,0;3.4516,2.0283,0;1.4959,2.4467,0;3.7312,8.1149,0;.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;4.4294,8.9882,0;3.4515,9.1974,0;4.045,9.5817,0;2.6357,.9246,0;

Duplicates CHEMBL110762

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110762.sdf

Formula	C₂₅H₂₀N₂O₄S₂
MW	476.56
InChIKey	HFFMZEZZMZXCMC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	6.8301
PSA	121.98
MR	132.147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.37297
PM7_Total_Energy_ev	-5245.7177
PM7_Electronic_Energy_ev	-46121.99616
PM7_Dipole_Debye	8.12559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	440.28
PM7_COSMO_Volue_cubic_ang	546.31
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.583464679840883
OPENEYE_Name	methyl 4-[(~{E})-2-[(4,5-diphenylthiazol-2-yl)sulfamoyl]vinyl]benzoate
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)C(=O)OC)c4ccccc4
Canonical_SMILES	COC(=O)c1ccc(cc1)/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1
InChI	1/C25H20N2O4S2/c1-31-24(28)21-14-12-18(13-15-21)16-17-33(29,30)27-25-26-22(19-8-4-2-5-9-19)23(32-25)20-10-6-3-7-11-20/h2-17H,1H3,(H,26,27)/f/h27H
InChI_3D	1S/C25H20N2O4S2/c1-31-24(28)21-14-12-18(13-15-21)16-17-33(29,30)27-25-26-22(19-8-4-2-5-9-19)23(32-25)20-10-6-3-7-11-20/h2-17H,1H3,(H,26,27)/b17-16+
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,17,15,16,18,19,20,24,21,26,27,28,29,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(29,30)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;w22;s18;;s19d21;s21;d24;;;s24s25;s20s21;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s25;s25;s25;s27;/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;3.9404,9.0928,0;1.0014,0,0;2.2646,1.2597,0;2.0375,8.4773,0;3.4516,2.0283,0;1.4959,2.4467,0;3.7312,8.1149,0;.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;4.4294,8.9882,0;3.4515,9.1974,0;4.045,9.5817,0;2.6357,.9246,0;
Duplicates	CHEMBL110762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110762.sdf