CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106077 (6372)

Formula C₃₀H₂₆N₂O₂S₂

MW 510.67

InChIKey VZRXLVZKTFWEOG-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 7.94

logP 9.1492

PSA 95.68

MR 152.954

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.21858

PM7_Total_Energy_ev -5350.50376

PM7_Electronic_Energy_ev -52017.59875

PM7_Dipole_Debye 9.23657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 468.71

PM7_COSMO_Volue_cubic_ang 603.77

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.382221118210863

OPENEYE_Name (~{E})-2-(2-naphthyl)-~{N}-[4-(4-phenylphenyl)-5-propyl-thiazol-2-yl]ethenesulfonamide

SMILES c1ccc(cc1)c2ccc(cc2)c3c(sc(n3)NS(=O)(=O)C=Cc4ccc5ccccc5c4)CCC

Canonical_SMILES CCCc1sc(nc1c1ccc(cc1)c1ccccc1)NS(=O)(=O)/C=C/c1ccc2c(c1)cccc2

InChI 1/C30H26N2O2S2/c1-2-8-28-29(26-17-15-25(16-18-26)23-9-4-3-5-10-23)31-30(35-28)32-36(33,34)20-19-22-13-14-24-11-6-7-12-27(24)21-22/h3-7,9-21H,2,8H2,1H3,(H,31,32)/f/h32H

InChI_3D 1S/C30H26N2O2S2/c1-2-8-28-29(26-17-15-25(16-18-26)23-9-4-3-5-10-23)31-30(35-28)32-36(33,34)20-19-22-13-14-24-11-6-7-12-27(24)21-22/h3-7,9-21H,2,8H2,1H3,(H,31,32)/b20-19+

AuxInfo 1/1/N:28,30,1,4,5,2,3,29,9,10,6,7,15,8,11,12,13,14,26,27,16,22,19,17,20,21,18,24,23,25,31,32,33,34,35,36/E:(4,5)(9,10)(15,16)(17,18)(33,34)/F:m/E:m/CRV:36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;d8;;d6s8;d7s16s17;d9s10;s11d12s19;s13d14;s15d16;s21;d23;;s22;w26;;s24;s28s29;s23d25;s25;;;s24s25;s27s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s28;s28;s28;s29;s29;s30;s30;s32;/rC:-3.5454,-4.8662,0;3.7303,8.1166,0;4.4767,7.4425,0;-3.9536,-3.9533,0;-2.5513,-4.975,0;2.7792,7.8062,0;4.2717,6.458,0;1.6148,6.5188,0;-3.3617,-3.1409,0;-1.9594,-4.1625,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4028,5.5366,0;3.109,5.1725,0;2.5659,6.8275,0;3.3131,6.1544,0;-2.3616,-3.2414,0;-1.7727,-2.4331,0;-.5889,-.8082,0;2.1499,4.8634,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;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;-3.8398,-5.2703,0;3.8344,8.6057,0;4.952,7.5976,0;-4.4509,-3.9011,0;-2.3492,-5.4323,0;2.4082,8.1415,0;4.6427,6.1229,0;1.2438,6.854,0;-3.5658,-2.6844,0;-1.4623,-4.2169,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;.927,5.3829,0;3.481,4.8384,0;1.465,3.7316,0;3.1587,3.3693,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;

Duplicates CHEMBL106077

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106077.sdf

Formula	C₃₀H₂₆N₂O₂S₂
MW	510.67
InChIKey	VZRXLVZKTFWEOG-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	7.94
logP	9.1492
PSA	95.68
MR	152.954
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.21858
PM7_Total_Energy_ev	-5350.50376
PM7_Electronic_Energy_ev	-52017.59875
PM7_Dipole_Debye	9.23657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	468.71
PM7_COSMO_Volue_cubic_ang	603.77
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.382221118210863
OPENEYE_Name	(~{E})-2-(2-naphthyl)-~{N}-[4-(4-phenylphenyl)-5-propyl-thiazol-2-yl]ethenesulfonamide
SMILES	c1ccc(cc1)c2ccc(cc2)c3c(sc(n3)NS(=O)(=O)C=Cc4ccc5ccccc5c4)CCC
Canonical_SMILES	CCCc1sc(nc1c1ccc(cc1)c1ccccc1)NS(=O)(=O)/C=C/c1ccc2c(c1)cccc2
InChI	1/C30H26N2O2S2/c1-2-8-28-29(26-17-15-25(16-18-26)23-9-4-3-5-10-23)31-30(35-28)32-36(33,34)20-19-22-13-14-24-11-6-7-12-27(24)21-22/h3-7,9-21H,2,8H2,1H3,(H,31,32)/f/h32H
InChI_3D	1S/C30H26N2O2S2/c1-2-8-28-29(26-17-15-25(16-18-26)23-9-4-3-5-10-23)31-30(35-28)32-36(33,34)20-19-22-13-14-24-11-6-7-12-27(24)21-22/h3-7,9-21H,2,8H2,1H3,(H,31,32)/b20-19+
AuxInfo	1/1/N:28,30,1,4,5,2,3,29,9,10,6,7,15,8,11,12,13,14,26,27,16,22,19,17,20,21,18,24,23,25,31,32,33,34,35,36/E:(4,5)(9,10)(15,16)(17,18)(33,34)/F:m/E:m/CRV:36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;d8;;d6s8;d7s16s17;d9s10;s11d12s19;s13d14;s15d16;s21;d23;;s22;w26;;s24;s28s29;s23d25;s25;;;s24s25;s27s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s28;s28;s28;s29;s29;s30;s30;s32;/rC:-3.5454,-4.8662,0;3.7303,8.1166,0;4.4767,7.4425,0;-3.9536,-3.9533,0;-2.5513,-4.975,0;2.7792,7.8062,0;4.2717,6.458,0;1.6148,6.5188,0;-3.3617,-3.1409,0;-1.9594,-4.1625,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4028,5.5366,0;3.109,5.1725,0;2.5659,6.8275,0;3.3131,6.1544,0;-2.3616,-3.2414,0;-1.7727,-2.4331,0;-.5889,-.8082,0;2.1499,4.8634,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;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;-3.8398,-5.2703,0;3.8344,8.6057,0;4.952,7.5976,0;-4.4509,-3.9011,0;-2.3492,-5.4323,0;2.4082,8.1415,0;4.6427,6.1229,0;1.2438,6.854,0;-3.5658,-2.6844,0;-1.4623,-4.2169,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;.927,5.3829,0;3.481,4.8384,0;1.465,3.7316,0;3.1587,3.3693,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;2.6357,.9246,0;
Duplicates	CHEMBL106077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106077.sdf