CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105872 (6124)

Formula C₂₇H₂₀N₂O₂S₂

MW 468.59

InChIKey OGXBIMFCHYUAFQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 57

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 6.8

logP 8.1967

PSA 95.68

MR 138.374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.38475

PM7_Total_Energy_ev -4900.49469

PM7_Electronic_Energy_ev -45405.91282

PM7_Dipole_Debye 9.09793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 415.1

PM7_COSMO_Volue_cubic_ang 530.41

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.4293955281418658

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

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc4ccccc4c3)c5ccccc5

Canonical_SMILES O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=Cc1ccc2c(c1)cccc2

InChI 1/C27H20N2O2S2/c30-33(31,18-17-20-15-16-21-9-7-8-14-24(21)19-20)29-27-28-25(22-10-3-1-4-11-22)26(32-27)23-12-5-2-6-13-23/h1-19H,(H,28,29)/f/h29H

InChI_3D 1S/C27H20N2O2S2/c30-33(31,18-17-20-15-16-21-9-7-8-14-24(21)19-20)29-27-28-25(22-10-3-1-4-11-22)26(32-27)23-12-5-2-6-13-23/h1-19H,(H,28,29)/b18-17+

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,9,12,13,14,15,10,16,11,26,27,17,22,18,20,21,19,23,24,25,28,29,30,31,32,33/E:(3,4)(5,6)(10,11)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;;s5;d6;s7;d8;d11;;d9s11;d10s17s18;d12s13;d14s15;s16d17;s20;s21d23;;s22;w26;s23d25;s25;;;s24s25;s27s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s27;s29;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;3.7303,8.1166,0;4.4767,7.4425,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;2.7792,7.8062,0;4.2717,6.458,0;1.6148,6.5188,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4028,5.5366,0;3.109,5.1725,0;2.5659,6.8275,0;3.3131,6.1544,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;;-.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;.5007,1.5426,0;2.4738,2.2375,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;3.8344,8.6057,0;4.952,7.5976,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;2.4082,8.1415,0;4.6427,6.1229,0;1.2438,6.854,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.927,5.3829,0;3.481,4.8384,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;

Duplicates CHEMBL105872

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105872.sdf

Formula	C₂₇H₂₀N₂O₂S₂
MW	468.59
InChIKey	OGXBIMFCHYUAFQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	57
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	6.8
logP	8.1967
PSA	95.68
MR	138.374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.38475
PM7_Total_Energy_ev	-4900.49469
PM7_Electronic_Energy_ev	-45405.91282
PM7_Dipole_Debye	9.09793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	415.1
PM7_COSMO_Volue_cubic_ang	530.41
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.4293955281418658
OPENEYE_Name	(~{E})-~{N}-(4,5-diphenylthiazol-2-yl)-2-(2-naphthyl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccc4ccccc4c3)c5ccccc5
Canonical_SMILES	O=S(=O)(Nc1nc(c(s1)c1ccccc1)c1ccccc1)/C=Cc1ccc2c(c1)cccc2
InChI	1/C27H20N2O2S2/c30-33(31,18-17-20-15-16-21-9-7-8-14-24(21)19-20)29-27-28-25(22-10-3-1-4-11-22)26(32-27)23-12-5-2-6-13-23/h1-19H,(H,28,29)/f/h29H
InChI_3D	1S/C27H20N2O2S2/c30-33(31,18-17-20-15-16-21-9-7-8-14-24(21)19-20)29-27-28-25(22-10-3-1-4-11-22)26(32-27)23-12-5-2-6-13-23/h1-19H,(H,28,29)/b18-17+
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,9,12,13,14,15,10,16,11,26,27,17,22,18,20,21,19,23,24,25,28,29,30,31,32,33/E:(3,4)(5,6)(10,11)(12,13)(30,31)/F:m/E:m/CRV:33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;;s5;d6;s7;d8;d11;;d9s11;d10s17s18;d12s13;d14s15;s16d17;s20;s21d23;;s22;w26;s23d25;s25;;;s24s25;s27s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s27;s29;/rC:-2.2143,-3.0393,0;-3.1699,1.8811,0;3.7303,8.1166,0;4.4767,7.4425,0;-2.6225,-2.1264,0;-1.2202,-3.148,0;-2.429,2.5527,0;-2.9645,.9024,0;2.7792,7.8062,0;4.2717,6.458,0;1.6148,6.5188,0;-2.0306,-1.3139,0;-.6283,-2.3356,0;-1.4728,2.2424,0;-2.0083,.5921,0;1.4028,5.5366,0;3.109,5.1725,0;2.5659,6.8275,0;3.3131,6.1544,0;-1.0305,-1.4144,0;-1.2577,1.2606,0;2.1499,4.8634,0;;-.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;.5007,1.5426,0;2.4738,2.2375,0;-2.5088,-3.4434,0;-3.6455,2.0354,0;3.8344,8.6057,0;4.952,7.5976,0;-3.1198,-2.0742,0;-1.0181,-3.6054,0;-2.5338,3.0415,0;-3.3364,.5682,0;2.4082,8.1415,0;4.6427,6.1229,0;1.2438,6.854,0;-2.2347,-.8575,0;-.1313,-2.39,0;-1.1024,2.5782,0;-1.9056,.1028,0;.927,5.3829,0;3.481,4.8384,0;1.465,3.7316,0;3.1587,3.3693,0;2.6357,.9246,0;
Duplicates	CHEMBL105872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105872.sdf