CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109129 (9787)

Formula C₂₀H₂₆O₂S₂

MW 362.54

InChIKey WPQLUYYETFQJBF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 5.9689

PSA 90.84

MR 105.88

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.49891

PM7_Total_Energy_ev -3752.78764

PM7_Electronic_Energy_ev -30006.13942

PM7_Dipole_Debye 4.06254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 379.37

PM7_COSMO_Volue_cubic_ang 472.58

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.542799266113593

OPENEYE_Name 6-[[5-methyl-3-(3-phenylpropyl)-2-thienyl]sulfanyl]hexanoic acid

SMILES c1ccc(cc1)CCCc2cc(sc2SCCCCCC(=O)O)C

Canonical_SMILES OC(=O)CCCCCSc1sc(cc1CCCc1ccccc1)C

InChI 1/C20H26O2S2/c1-16-15-18(12-8-11-17-9-4-2-5-10-17)20(24-16)23-14-7-3-6-13-19(21)22/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H26O2S2/c1-16-15-18(12-8-11-17-9-4-2-5-10-17)20(24-16)23-14-7-3-6-13-19(21)22/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,21,22)

AuxInfo 1/1/N:12,1,18,2,3,17,19,16,4,5,13,14,15,20,6,9,7,8,11,10,21,22,24,23/E:(4,5)(9,10)(21,22)/F:12,1,18,2,3,17,19,16,4,5,13,14,15,20,6,9,7,8,11,10,22,21,24,23/E:(4,5)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s9;s7;s8;s11;s13s14;s15;s17;s18;s19;d11;s11;s9s10;s10s20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.5205,7.1266,0;-1.2577,1.2604,0;2.7619,-2.4292,0;1.5883,-.8097,0;3.3112,6.1488,0;2.1751,-1.6195,0;3.1019,5.1709,0;2.8926,4.193,0;2.6834,3.2152,0;2.4741,2.2373,0;4.472,7.4343,0;2.7783,7.7968,0;.5008,1.5426,0;2.2648,1.2595,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.8001,6.0441,0;2.8223,6.2534,0;1.7703,-1.9129,0;2.58,-1.326,0;3.5908,5.0663,0;2.613,5.2755,0;3.3816,4.0884,0;2.4037,4.2977,0;3.1723,3.1106,0;2.1944,3.3198,0;2.963,2.1327,0;1.9851,2.342,0;2.8829,8.2857,0;

Duplicates CHEMBL109129

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109129.sdf

Formula	C₂₀H₂₆O₂S₂
MW	362.54
InChIKey	WPQLUYYETFQJBF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	5.9689
PSA	90.84
MR	105.88
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.49891
PM7_Total_Energy_ev	-3752.78764
PM7_Electronic_Energy_ev	-30006.13942
PM7_Dipole_Debye	4.06254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	379.37
PM7_COSMO_Volue_cubic_ang	472.58
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.542799266113593
OPENEYE_Name	6-[[5-methyl-3-(3-phenylpropyl)-2-thienyl]sulfanyl]hexanoic acid
SMILES	c1ccc(cc1)CCCc2cc(sc2SCCCCCC(=O)O)C
Canonical_SMILES	OC(=O)CCCCCSc1sc(cc1CCCc1ccccc1)C
InChI	1/C20H26O2S2/c1-16-15-18(12-8-11-17-9-4-2-5-10-17)20(24-16)23-14-7-3-6-13-19(21)22/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H26O2S2/c1-16-15-18(12-8-11-17-9-4-2-5-10-17)20(24-16)23-14-7-3-6-13-19(21)22/h2,4-5,9-10,15H,3,6-8,11-14H2,1H3,(H,21,22)
AuxInfo	1/1/N:12,1,18,2,3,17,19,16,4,5,13,14,15,20,6,9,7,8,11,10,21,22,24,23/E:(4,5)(9,10)(21,22)/F:12,1,18,2,3,17,19,16,4,5,13,14,15,20,6,9,7,8,11,10,22,21,24,23/E:(4,5)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s9;s7;s8;s11;s13s14;s15;s17;s18;s19;d11;s11;s9s10;s10s20;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.5205,7.1266,0;-1.2577,1.2604,0;2.7619,-2.4292,0;1.5883,-.8097,0;3.3112,6.1488,0;2.1751,-1.6195,0;3.1019,5.1709,0;2.8926,4.193,0;2.6834,3.2152,0;2.4741,2.2373,0;4.472,7.4343,0;2.7783,7.7968,0;.5008,1.5426,0;2.2648,1.2595,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.8001,6.0441,0;2.8223,6.2534,0;1.7703,-1.9129,0;2.58,-1.326,0;3.5908,5.0663,0;2.613,5.2755,0;3.3816,4.0884,0;2.4037,4.2977,0;3.1723,3.1106,0;2.1944,3.3198,0;2.963,2.1327,0;1.9851,2.342,0;2.8829,8.2857,0;
Duplicates	CHEMBL109129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109129.sdf