CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109128_s0 (9786)

Formula C₂₀H₂₆O₃S

MW 346.48

InChIKey XOYPBJNDYVGTKE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.9919

PSA 85.77

MR 100.128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.31138

PM7_Total_Energy_ev -3871.08129

PM7_Electronic_Energy_ev -30888.80984

PM7_Dipole_Debye 0.63047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 367.98

PM7_COSMO_Volue_cubic_ang 452.68

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.665839361702128

OPENEYE_Name (7~{S})-7-hydroxy-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid

SMILES c1ccc(cc1)CCCc2ccsc2C(CCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCC[C@@H](c1sccc1CCCc1ccccc1)O

InChI 1/C20H26O3S/c21-18(12-5-2-6-13-19(22)23)20-17(14-15-24-20)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15,18,21H,2,5-7,10-13H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H26O3S/c21-18(12-5-2-6-13-19(22)23)20-17(14-15-24-20)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15,18,21H,2,5-7,10-13H2,(H,22,23)/t18-/m0/s1

AuxInfo 1/1/N:1,17,2,3,18,16,15,4,5,12,13,19,14,6,7,8,9,20,11,10,23,21,22,24/E:(3,4)(8,9)(22,23)/F:1,17,2,3,18,16,15,4,5,12,13,19,14,6,7,8,9,20,11,10,23,22,21,24/E:(3,4)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8;s9;s11;s12s13;s14;s16;s17;s18;s10s19;d11;s11;s20;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/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;;-.3065,.9518,0;3.3487,-3.2389,0;1.0015,0,0;1.3133,.9518,0;7.9737,3.1056,0;2.7619,-2.4292,0;1.5883,-.8097,0;7.0222,2.7979,0;2.1751,-1.6195,0;6.0707,2.4902,0;5.1193,2.1825,0;4.1678,1.8749,0;3.2163,1.5672,0;2.2648,1.2595,0;8.7159,2.4354,0;8.183,4.0834,0;1.9571,2.211,0;.5008,1.5426,0;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;-.7821,1.1061,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;7.1761,2.3222,0;6.8684,3.2736,0;1.7703,-1.9129,0;2.58,-1.326,0;6.2246,2.0145,0;5.9169,2.966,0;5.2731,1.7068,0;4.9654,2.6583,0;4.3216,1.3991,0;4.0139,2.3506,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;8.6587,4.2373,0;1.4682,2.3156,0;

Duplicates CHEMBL109128_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109128_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109128_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109128_s0.sdf

Formula	C₂₀H₂₆O₃S
MW	346.48
InChIKey	XOYPBJNDYVGTKE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.9919
PSA	85.77
MR	100.128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.31138
PM7_Total_Energy_ev	-3871.08129
PM7_Electronic_Energy_ev	-30888.80984
PM7_Dipole_Debye	0.63047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	367.98
PM7_COSMO_Volue_cubic_ang	452.68
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.665839361702128
OPENEYE_Name	(7~{S})-7-hydroxy-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2ccsc2C(CCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCC[C@@H](c1sccc1CCCc1ccccc1)O
InChI	1/C20H26O3S/c21-18(12-5-2-6-13-19(22)23)20-17(14-15-24-20)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15,18,21H,2,5-7,10-13H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H26O3S/c21-18(12-5-2-6-13-19(22)23)20-17(14-15-24-20)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15,18,21H,2,5-7,10-13H2,(H,22,23)/t18-/m0/s1
AuxInfo	1/1/N:1,17,2,3,18,16,15,4,5,12,13,19,14,6,7,8,9,20,11,10,23,21,22,24/E:(3,4)(8,9)(22,23)/F:1,17,2,3,18,16,15,4,5,12,13,19,14,6,7,8,9,20,11,10,23,22,21,24/E:(3,4)(8,9)/rA:50cCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8;s9;s11;s12s13;s14;s16;s17;s18;s10s19;d11;s11;s20;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/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;;-.3065,.9518,0;3.3487,-3.2389,0;1.0015,0,0;1.3133,.9518,0;7.9737,3.1056,0;2.7619,-2.4292,0;1.5883,-.8097,0;7.0222,2.7979,0;2.1751,-1.6195,0;6.0707,2.4902,0;5.1193,2.1825,0;4.1678,1.8749,0;3.2163,1.5672,0;2.2648,1.2595,0;8.7159,2.4354,0;8.183,4.0834,0;1.9571,2.211,0;.5008,1.5426,0;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;-.7821,1.1061,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;7.1761,2.3222,0;6.8684,3.2736,0;1.7703,-1.9129,0;2.58,-1.326,0;6.2246,2.0145,0;5.9169,2.966,0;5.2731,1.7068,0;4.9654,2.6583,0;4.3216,1.3991,0;4.0139,2.3506,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;8.6587,4.2373,0;1.4682,2.3156,0;
Duplicates	CHEMBL109128_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109128_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109128_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109128_s0.sdf