CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110707 (11581)

Formula C₂₆H₃₀O₂S

MW 406.58

InChIKey QBLCUCHXZZLQRO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 13

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 7.08

logP 7.168

PSA 65.54

MR 124.402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.8808

PM7_Total_Energy_ev -4366.70692

PM7_Electronic_Energy_ev -39258.00811

PM7_Dipole_Debye 2.17735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 419.39

PM7_COSMO_Volue_cubic_ang 533.15

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.635489114658926

OPENEYE_Name 7-[5-phenyl-3-(3-phenylpropyl)-2-thienyl]heptanoic acid

SMILES c1ccc(cc1)c2cc(c(s2)CCCCCCC(=O)O)CCCc3ccccc3

Canonical_SMILES OC(=O)CCCCCCc1sc(cc1CCCc1ccccc1)c1ccccc1

InChI 1/C26H30O2S/c27-26(28)19-10-2-1-9-18-24-23(17-11-14-21-12-5-3-6-13-21)20-25(29-24)22-15-7-4-8-16-22/h3-8,12-13,15-16,20H,1-2,9-11,14,17-19H2,(H,27,28)/f/h27H

InChI_3D 1S/C26H30O2S/c27-26(28)19-10-2-1-9-18-24-23(17-11-14-21-12-5-3-6-13-21)20-25(29-24)22-15-7-4-8-16-22/h3-8,12-13,15-16,20H,1-2,9-11,14,17-19H2,(H,27,28)

AuxInfo 1/1/N:25,26,2,1,5,6,3,4,23,24,22,9,10,18,7,8,19,20,21,11,13,12,14,16,15,17,27,28,29/E:(5,6)(7,8)(12,13)(15,16)(27,28)/F:25,26,2,1,5,6,3,4,23,24,22,9,10,18,7,8,19,20,21,11,13,12,14,16,15,17,28,27,29/E:(5,6)(7,8)(12,13)(15,16)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;d11s12;d14;;s13;s14;s16;s17;s18s19;s20;s21;s23;s24s25;d17;s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-3.1699,1.8809,0;4.5285,-4.8668,0;-2.429,2.5525,0;-2.9645,.9022,0;3.5341,-4.973,0;4.939,-3.9549,0;-1.4729,2.2423,0;-2.0083,.592,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;-1.2577,1.2604,0;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;7.0222,2.7979,0;2.1751,-1.6195,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;8.183,4.0834,0;.5008,1.5426,0;-3.6455,2.0352,0;4.8219,-5.2716,0;-2.5339,3.0414,0;-3.3364,.568,0;3.3308,-5.4298,0;5.4364,-3.9039,0;-1.1024,2.5781,0;-1.9056,.1026,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;1.7703,-1.9129,0;2.58,-1.326,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;

Duplicates CHEMBL110707

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110707.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110707.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110707.sdf

Formula	C₂₆H₃₀O₂S
MW	406.58
InChIKey	QBLCUCHXZZLQRO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	13
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	7.08
logP	7.168
PSA	65.54
MR	124.402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.8808
PM7_Total_Energy_ev	-4366.70692
PM7_Electronic_Energy_ev	-39258.00811
PM7_Dipole_Debye	2.17735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	419.39
PM7_COSMO_Volue_cubic_ang	533.15
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.635489114658926
OPENEYE_Name	7-[5-phenyl-3-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)c2cc(c(s2)CCCCCCC(=O)O)CCCc3ccccc3
Canonical_SMILES	OC(=O)CCCCCCc1sc(cc1CCCc1ccccc1)c1ccccc1
InChI	1/C26H30O2S/c27-26(28)19-10-2-1-9-18-24-23(17-11-14-21-12-5-3-6-13-21)20-25(29-24)22-15-7-4-8-16-22/h3-8,12-13,15-16,20H,1-2,9-11,14,17-19H2,(H,27,28)/f/h27H
InChI_3D	1S/C26H30O2S/c27-26(28)19-10-2-1-9-18-24-23(17-11-14-21-12-5-3-6-13-21)20-25(29-24)22-15-7-4-8-16-22/h3-8,12-13,15-16,20H,1-2,9-11,14,17-19H2,(H,27,28)
AuxInfo	1/1/N:25,26,2,1,5,6,3,4,23,24,22,9,10,18,7,8,19,20,21,11,13,12,14,16,15,17,27,28,29/E:(5,6)(7,8)(12,13)(15,16)(27,28)/F:25,26,2,1,5,6,3,4,23,24,22,9,10,18,7,8,19,20,21,11,13,12,14,16,15,17,28,27,29/E:(5,6)(7,8)(12,13)(15,16)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s11;d11s12;d14;;s13;s14;s16;s17;s18s19;s20;s21;s23;s24s25;d17;s17;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-3.1699,1.8809,0;4.5285,-4.8668,0;-2.429,2.5525,0;-2.9645,.9022,0;3.5341,-4.973,0;4.939,-3.9549,0;-1.4729,2.2423,0;-2.0083,.592,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;-1.2577,1.2604,0;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;7.0222,2.7979,0;2.1751,-1.6195,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;8.183,4.0834,0;.5008,1.5426,0;-3.6455,2.0352,0;4.8219,-5.2716,0;-2.5339,3.0414,0;-3.3364,.568,0;3.3308,-5.4298,0;5.4364,-3.9039,0;-1.1024,2.5781,0;-1.9056,.1026,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;1.7703,-1.9129,0;2.58,-1.326,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;
Duplicates	CHEMBL110707
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110707.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110707.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110707.sdf