CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108328 (8886)

Formula C₂₇H₃₃ClN₂O₂S₂

MW 517.14

InChIKey SPJVCIYOGFFIET-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 10

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 9.11

logP 9.7131

PSA 95.68

MR 148.671

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.29223

PM7_Total_Energy_ev -5344.88866

PM7_Electronic_Energy_ev -52941.06027

PM7_Dipole_Debye 8.56707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -1.06

PM7_COSMO_Area_square_ang 474.18

PM7_COSMO_Volue_cubic_ang 650.85

PM7_Electron_Affinity_ev 1.06

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 3.212077639751553

OPENEYE_Name (~{E})-2-(2-chlorophenyl)-~{N}-(5-decyl-4-phenyl-thiazol-2-yl)ethenesulfonamide

SMILES c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccccc3Cl)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccccc1Cl

InChI 1/C27H33ClN2O2S2/c1-2-3-4-5-6-7-8-12-19-25-26(23-16-10-9-11-17-23)29-27(33-25)30-34(31,32)21-20-22-15-13-14-18-24(22)28/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H,29,30)/f/h30H

InChI_3D 1S/C27H33ClN2O2S2/c1-2-3-4-5-6-7-8-12-19-25-26(23-16-10-9-11-17-23)29-27(33-25)30-34(31,32)21-20-22-15-13-14-18-24(22)28/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H,29,30)/b21-20+

AuxInfo 1/1/N:18,20,22,24,26,27,25,23,1,2,3,21,4,5,8,6,7,9,19,16,17,11,10,12,14,13,15,34,28,29,30,31,32,33/E:(10,11)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;d13;;s11;w16;;s14;s18;s19;s20;s21;s22;s23;s24;s25s26;s13d15;s15;;;s14s15;s17s29d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.611,6.5127,0;2.5607,6.826,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4018,5.5348,0;3.3088,6.1546,0;-.5889,-.8082,0;2.1499,4.8634,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-9.8183,4.0384,0;-1.2577,1.2606,0;-8.8671,3.7298,0;-2.2089,1.5692,0;-7.9159,3.4211,0;-3.16,1.8779,0;-6.9647,3.1125,0;-4.1112,2.1865,0;-6.0136,2.8038,0;-5.0624,2.4952,0;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;3.8514,4.502,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;1.2389,6.8467,0;2.6631,7.3154,0;-1.7931,-.2513,0;.3104,-1.7838,0;.9263,5.3802,0;3.7836,6.3113,0;1.465,3.7316,0;3.1587,3.3693,0;-9.9726,3.5628,0;-9.6639,4.514,0;-10.2938,4.1927,0;-1.412,.785,0;-1.1034,1.7361,0;-8.7128,4.2053,0;-9.0214,3.2542,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-7.7616,3.8967,0;-8.0702,2.9455,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-6.8104,3.588,0;-7.1191,2.6369,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-5.8592,3.2794,0;-6.1679,2.3282,0;-5.2167,2.0196,0;-4.9081,2.9707,0;2.6357,.9246,0;

Duplicates CHEMBL108328

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108328.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108328.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108328.sdf

Formula	C₂₇H₃₃ClN₂O₂S₂
MW	517.14
InChIKey	SPJVCIYOGFFIET-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	10
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	9.11
logP	9.7131
PSA	95.68
MR	148.671
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.29223
PM7_Total_Energy_ev	-5344.88866
PM7_Electronic_Energy_ev	-52941.06027
PM7_Dipole_Debye	8.56707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-1.06
PM7_COSMO_Area_square_ang	474.18
PM7_COSMO_Volue_cubic_ang	650.85
PM7_Electron_Affinity_ev	1.06
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	3.212077639751553
OPENEYE_Name	(~{E})-2-(2-chlorophenyl)-~{N}-(5-decyl-4-phenyl-thiazol-2-yl)ethenesulfonamide
SMILES	c1ccc(cc1)c2c(sc(n2)NS(=O)(=O)C=Cc3ccccc3Cl)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1sc(nc1c1ccccc1)NS(=O)(=O)/C=C/c1ccccc1Cl
InChI	1/C27H33ClN2O2S2/c1-2-3-4-5-6-7-8-12-19-25-26(23-16-10-9-11-17-23)29-27(33-25)30-34(31,32)21-20-22-15-13-14-18-24(22)28/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H,29,30)/f/h30H
InChI_3D	1S/C27H33ClN2O2S2/c1-2-3-4-5-6-7-8-12-19-25-26(23-16-10-9-11-17-23)29-27(33-25)30-34(31,32)21-20-22-15-13-14-18-24(22)28/h9-11,13-18,20-21H,2-8,12,19H2,1H3,(H,29,30)/b21-20+
AuxInfo	1/1/N:18,20,22,24,26,27,25,23,1,2,3,21,4,5,8,6,7,9,19,16,17,11,10,12,14,13,15,34,28,29,30,31,32,33/E:(10,11)(16,17)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;d13;;s11;w16;;s14;s18;s19;s20;s21;s22;s23;s24;s25s26;s13d15;s15;;;s14s15;s17s29d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;1.611,6.5127,0;2.5607,6.826,0;-1.589,-.7077,0;-.1867,-1.7294,0;1.4018,5.5348,0;3.3088,6.1546,0;-.5889,-.8082,0;2.1499,4.8634,0;3.1072,5.1699,0;;-.3065,.9519,0;1.3131,.9519,0;1.9407,3.8855,0;2.683,3.2154,0;-9.8183,4.0384,0;-1.2577,1.2606,0;-8.8671,3.7298,0;-2.2089,1.5692,0;-7.9159,3.4211,0;-3.16,1.8779,0;-6.9647,3.1125,0;-4.1112,2.1865,0;-6.0136,2.8038,0;-5.0624,2.4952,0;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;3.8514,4.502,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;1.2389,6.8467,0;2.6631,7.3154,0;-1.7931,-.2513,0;.3104,-1.7838,0;.9263,5.3802,0;3.7836,6.3113,0;1.465,3.7316,0;3.1587,3.3693,0;-9.9726,3.5628,0;-9.6639,4.514,0;-10.2938,4.1927,0;-1.412,.785,0;-1.1034,1.7361,0;-8.7128,4.2053,0;-9.0214,3.2542,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-7.7616,3.8967,0;-8.0702,2.9455,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-6.8104,3.588,0;-7.1191,2.6369,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-5.8592,3.2794,0;-6.1679,2.3282,0;-5.2167,2.0196,0;-4.9081,2.9707,0;2.6357,.9246,0;
Duplicates	CHEMBL108328
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108328.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108328.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108328.sdf