CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109430 (10132)

Formula C₃₃H₃₈O₄

MW 498.66

InChIKey AYKYCMVGVMAFJO-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.46

logP 7.3191

PSA 66.76

MR 152.117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.99431

PM7_Total_Energy_ev -5747.42502

PM7_Electronic_Energy_ev -52080.74501

PM7_Dipole_Debye 3.23633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 564.97

PM7_COSMO_Volue_cubic_ang 639.81

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.4268448387096773

OPENEYE_Name 2-[4-[[4-hydroxy-3-isopropyl-5-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]-3,5-dimethyl-phenoxy]acetic acid

SMILES C(#Cc1cc(cc(c1O)C(C)C)Cc2c(cc(cc2C)OCC(=O)O)C)c3ccc(cc3)CCCCC

Canonical_SMILES CCCCCc1ccc(cc1)C#Cc1cc(cc(c1O)C(C)C)Cc1c(C)cc(cc1C)OCC(=O)O

InChI 1/C33H38O4/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-28-18-27(19-30(22(2)3)33(28)36)20-31-23(4)16-29(17-24(31)5)37-21-32(34)35/h10-13,16-19,22,36H,6-9,20-21H2,1-5H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H38O4/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-28-18-27(19-30(22(2)3)33(28)36)20-31-23(4)16-29(17-24(31)5)37-21-32(34)35/h10-13,16-19,22,36H,6-9,20-21H2,1-5H3,(H,34,35)

AuxInfo 1/1/N:24,25,26,22,23,30,32,31,28,5,6,3,4,1,2,9,10,7,8,27,29,33,16,17,13,11,14,12,19,15,18,21,20,34,36,35,37/E:(2,3)(4,5)(10,11)(12,13)(16,17)(23,24)(34,35)/F:24,25,26,22,23,30,32,31,28,5,6,3,4,1,2,9,10,7,8,27,29,33,16,17,13,11,14,12,19,15,18,21,20,36,34,35,37/E:(2,3)(4,5)(10,11)(12,13)(16,17)(23,24)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s3d4;s2d7;s5d6;s7d8;s8;d9;s10;s16d17;s9d10;s12d15;;s16;s17;;;;s14s18;s13;s21;s24;s28;s30s31;s15s25s26;d21;s20;s21;s19s29;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:0,-1.75,0;0,-2.75,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-4.25,0;-.0089,-5.7551,0;-3.4791,-7.745,0;-4.3422,-6.2399,0;;0,-3.75,0;0,2.0104,0;-.8721,-5.2501,0;.8631,-5.2551,0;-2.6071,-7.245,0;-3.4702,-5.7399,0;-2.607,-6.2449,0;-4.3511,-7.245,0;.872,-4.25,0;-5.2245,-9.7424,0;-1.7418,-7.7463,0;-3.4658,-4.7399,0;-4,3.0104,0;2.2312,-4.8971,0;1.221,-6.6233,0;-1.7396,-5.7475,0;0,3.0104,0;-5.2215,-8.7424,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;1.7261,-5.7602,0;-6.092,-10.2399,0;2.3901,-3.3795,0;-4.3599,-10.245,0;-5.2186,-7.7424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.9994,0;-.0111,-6.2551,0;-3.4791,-8.245,0;-4.7737,-5.9873,0;-1.4912,-7.3136,0;-1.9925,-8.1789,0;-1.3092,-7.9969,0;-3.9658,-4.7377,0;-2.9658,-4.7421,0;-3.4636,-4.2399,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;1.7997,-4.6446,0;2.6628,-5.1497,0;2.4838,-4.4656,0;1.6526,-6.8758,0;.7895,-6.3707,0;.9685,-7.0548,0;-1.4908,-6.1813,0;-1.9883,-5.3138,0;0,3.5104,0;.5,3.0104,0;-5.7215,-8.741,0;-4.7215,-8.7439,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;2.1577,-6.0128,0;2.3916,-2.8795,0;-4.3614,-10.745,0;

Duplicates CHEMBL109430

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109430.sdf

Formula	C₃₃H₃₈O₄
MW	498.66
InChIKey	AYKYCMVGVMAFJO-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.46
logP	7.3191
PSA	66.76
MR	152.117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.99431
PM7_Total_Energy_ev	-5747.42502
PM7_Electronic_Energy_ev	-52080.74501
PM7_Dipole_Debye	3.23633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	564.97
PM7_COSMO_Volue_cubic_ang	639.81
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.4268448387096773
OPENEYE_Name	2-[4-[[4-hydroxy-3-isopropyl-5-[2-(4-pentylphenyl)ethynyl]phenyl]methyl]-3,5-dimethyl-phenoxy]acetic acid
SMILES	C(#Cc1cc(cc(c1O)C(C)C)Cc2c(cc(cc2C)OCC(=O)O)C)c3ccc(cc3)CCCCC
Canonical_SMILES	CCCCCc1ccc(cc1)C#Cc1cc(cc(c1O)C(C)C)Cc1c(C)cc(cc1C)OCC(=O)O
InChI	1/C33H38O4/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-28-18-27(19-30(22(2)3)33(28)36)20-31-23(4)16-29(17-24(31)5)37-21-32(34)35/h10-13,16-19,22,36H,6-9,20-21H2,1-5H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H38O4/c1-6-7-8-9-25-10-12-26(13-11-25)14-15-28-18-27(19-30(22(2)3)33(28)36)20-31-23(4)16-29(17-24(31)5)37-21-32(34)35/h10-13,16-19,22,36H,6-9,20-21H2,1-5H3,(H,34,35)
AuxInfo	1/1/N:24,25,26,22,23,30,32,31,28,5,6,3,4,1,2,9,10,7,8,27,29,33,16,17,13,11,14,12,19,15,18,21,20,34,36,35,37/E:(2,3)(4,5)(10,11)(12,13)(16,17)(23,24)(34,35)/F:24,25,26,22,23,30,32,31,28,5,6,3,4,1,2,9,10,7,8,27,29,33,16,17,13,11,14,12,19,15,18,21,20,36,34,35,37/E:(2,3)(4,5)(10,11)(12,13)(16,17)(23,24)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s3d4;s2d7;s5d6;s7d8;s8;d9;s10;s16d17;s9d10;s12d15;;s16;s17;;;;s14s18;s13;s21;s24;s28;s30s31;s15s25s26;d21;s20;s21;s19s29;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:0,-1.75,0;0,-2.75,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,-4.25,0;-.0089,-5.7551,0;-3.4791,-7.745,0;-4.3422,-6.2399,0;;0,-3.75,0;0,2.0104,0;-.8721,-5.2501,0;.8631,-5.2551,0;-2.6071,-7.245,0;-3.4702,-5.7399,0;-2.607,-6.2449,0;-4.3511,-7.245,0;.872,-4.25,0;-5.2245,-9.7424,0;-1.7418,-7.7463,0;-3.4658,-4.7399,0;-4,3.0104,0;2.2312,-4.8971,0;1.221,-6.6233,0;-1.7396,-5.7475,0;0,3.0104,0;-5.2215,-8.7424,0;-3,3.0104,0;-1,3.0104,0;-2,3.0104,0;1.7261,-5.7602,0;-6.092,-10.2399,0;2.3901,-3.3795,0;-4.3599,-10.245,0;-5.2186,-7.7424,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,-3.9994,0;-.0111,-6.2551,0;-3.4791,-8.245,0;-4.7737,-5.9873,0;-1.4912,-7.3136,0;-1.9925,-8.1789,0;-1.3092,-7.9969,0;-3.9658,-4.7377,0;-2.9658,-4.7421,0;-3.4636,-4.2399,0;-4,2.5104,0;-4,3.5104,0;-4.5,3.0104,0;1.7997,-4.6446,0;2.6628,-5.1497,0;2.4838,-4.4656,0;1.6526,-6.8758,0;.7895,-6.3707,0;.9685,-7.0548,0;-1.4908,-6.1813,0;-1.9883,-5.3138,0;0,3.5104,0;.5,3.0104,0;-5.7215,-8.741,0;-4.7215,-8.7439,0;-3,3.5104,0;-3,2.5104,0;-1,2.5104,0;-1,3.5104,0;-2,3.5104,0;-2,2.5104,0;2.1577,-6.0128,0;2.3916,-2.8795,0;-4.3614,-10.745,0;
Duplicates	CHEMBL109430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109430.sdf