CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108584 (9201)

Formula C₂₇H₂₆N₂O₂S₂

MW 474.63

InChIKey NAOVXPYJAFBIBC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

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 7.39

logP 8.3861

PSA 95.68

MR 140.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.11975

PM7_Total_Energy_ev -4982.49046

PM7_Electronic_Energy_ev -45723.37162

PM7_Dipole_Debye 5.78674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 460.88

PM7_COSMO_Volue_cubic_ang 581.47

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.2343296936321053

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

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

Canonical_SMILES CCCCc1ccc(cc1)/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1

InChI 1/C27H26N2O2S2/c1-2-3-10-21-15-17-22(18-16-21)19-20-33(30,31)29-27-28-25(23-11-6-4-7-12-23)26(32-27)24-13-8-5-9-14-24/h4-9,11-20H,2-3,10H2,1H3,(H,28,29)/f/h29H

InChI_3D 1S/C27H26N2O2S2/c1-2-3-10-21-15-17-22(18-16-21)19-20-33(30,31)29-27-28-25(23-11-6-4-7-12-23)26(32-27)24-13-8-5-9-14-24/h4-9,11-20H,2-3,10H2,1H3,(H,28,29)/b20-19+

AuxInfo 1/1/N:24,26,27,1,2,3,4,5,6,25,7,8,9,10,13,14,11,12,22,23,18,17,15,16,19,20,21,28,29,30,31,32,33/E:(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;w22;;s18;s24;s25s26;s19d21;s21;;;s20s21;s23s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/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;3.1023,5.1684,0;1.4057,5.5314,0;3.3126,6.1513,0;1.616,6.5143,0;-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;3.4074,10.7408,0;2.7797,7.8072,0;3.1982,9.7629,0;2.989,8.785,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.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;3.473,4.8328,0;.9302,5.3768,0;3.7888,6.3038,0;1.2439,6.8483,0;1.465,3.7316,0;3.1587,3.3693,0;3.8963,10.6362,0;2.9184,10.8454,0;3.512,11.2297,0;3.2687,7.7026,0;2.2908,7.9118,0;2.7092,9.8675,0;3.6871,9.6583,0;3.4779,8.6804,0;2.5,8.8896,0;2.6357,.9246,0;

Duplicates CHEMBL108584

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108584.sdf

Formula	C₂₇H₂₆N₂O₂S₂
MW	474.63
InChIKey	NAOVXPYJAFBIBC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
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	7.39
logP	8.3861
PSA	95.68
MR	140.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.11975
PM7_Total_Energy_ev	-4982.49046
PM7_Electronic_Energy_ev	-45723.37162
PM7_Dipole_Debye	5.78674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	460.88
PM7_COSMO_Volue_cubic_ang	581.47
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.2343296936321053
OPENEYE_Name	(~{E})-2-(4-butylphenyl)-~{N}-(4,5-diphenylthiazol-2-yl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc(cc3)CCCC)c4ccccc4
Canonical_SMILES	CCCCc1ccc(cc1)/C=C/S(=O)(=O)Nc1nc(c(s1)c1ccccc1)c1ccccc1
InChI	1/C27H26N2O2S2/c1-2-3-10-21-15-17-22(18-16-21)19-20-33(30,31)29-27-28-25(23-11-6-4-7-12-23)26(32-27)24-13-8-5-9-14-24/h4-9,11-20H,2-3,10H2,1H3,(H,28,29)/f/h29H
InChI_3D	1S/C27H26N2O2S2/c1-2-3-10-21-15-17-22(18-16-21)19-20-33(30,31)29-27-28-25(23-11-6-4-7-12-23)26(32-27)24-13-8-5-9-14-24/h4-9,11-20H,2-3,10H2,1H3,(H,28,29)/b20-19+
AuxInfo	1/1/N:24,26,27,1,2,3,4,5,6,25,7,8,9,10,13,14,11,12,22,23,18,17,15,16,19,20,21,28,29,30,31,32,33/E:(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(30,31)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;d9s10;s11d12;s13d14;s15;s16d19;;s17;w22;;s18;s24;s25s26;s19d21;s21;;;s20s21;s23s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/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;3.1023,5.1684,0;1.4057,5.5314,0;3.3126,6.1513,0;1.616,6.5143,0;-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;3.4074,10.7408,0;2.7797,7.8072,0;3.1982,9.7629,0;2.989,8.785,0;1.0014,0,0;2.2646,1.2597,0;3.4516,2.0283,0;1.4959,2.4467,0;.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;3.473,4.8328,0;.9302,5.3768,0;3.7888,6.3038,0;1.2439,6.8483,0;1.465,3.7316,0;3.1587,3.3693,0;3.8963,10.6362,0;2.9184,10.8454,0;3.512,11.2297,0;3.2687,7.7026,0;2.2908,7.9118,0;2.7092,9.8675,0;3.6871,9.6583,0;3.4779,8.6804,0;2.5,8.8896,0;2.6357,.9246,0;
Duplicates	CHEMBL108584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108584.sdf