CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102394 (2545)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey UMVMSQVYPRJODL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.2004

PSA 74.6

MR 97.8516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.20067

PM7_Total_Energy_ev -4043.03643

PM7_Electronic_Energy_ev -32193.8912

PM7_Dipole_Debye 3.13203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 377.86

PM7_COSMO_Volue_cubic_ang 460.6

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 9.443

PM7_Global_Hardness_ev 4.7215

PM7_Global_Softness_ev 0.2117970983797522

PM7_Chemical_Potential_ev -5.3835

PM7_Electronigativity_ev 5.3835

PM7_Back_Donation_Energy_ev -1.180375

PM7_Electrophilicity_ev 3.069159403791168

OPENEYE_Name (7~{E})-7-[(2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-ylidene]heptanoic acid

SMILES C1=CC(C(=CCCCCCC(=O)O)C1=O)C=CC(CCCCC)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)/C/1=C/CCCCCC(=O)O)O

InChI 1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h10,12-17,21H,2-9,11H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h10,12-17,21H,2-9,11H2,1H3,(H,23,24)/b14-12+,18-10+/t16-,17-/m0/s1

AuxInfo 1/1/N:10,13,16,14,17,18,11,15,19,5,12,6,2,7,1,9,20,4,3,8,24,21,22,23/E:(23,24)/F:10,13,16,14,17,18,11,15,19,5,12,6,2,7,1,9,20,4,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4s6;;s5;s8;s10;s11;s12;s13;s14s15;s16;s18;s7s19;d3;d8;s8;s20;s1;s2;s5;s6;s7;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.498,3.2926,0;1.814,1.8174,0;2.814,1.8164,0;-4.7027,6.2847,0;1.3131,.9519,0;5.8192,7.0095,0;-.3688,3.7913,0;-3.8359,5.786,0;5.3183,6.144,0;-1.2356,4.2899,0;-2.9691,5.2873,0;4.8175,5.2785,0;-2.1023,4.7886,0;4.3166,4.413,0;3.8157,3.5475,0;3.3148,2.6819,0;-1.2577,1.2606,0;-4.7042,7.2847,0;-5.568,5.7833,0;4.1804,2.1811,0;-.2944,-.4041,0;1.2948,-.4048,0;.9307,3.5433,0;1.5644,2.2507,0;3.0635,1.3831,0;1.7695,.7478,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-.6181,3.3579,0;-.1194,4.2247,0;-3.5866,6.2194,0;-4.0853,5.3526,0;5.7511,5.8936,0;4.8856,6.3945,0;-1.4849,3.8566,0;-.9862,4.7233,0;-2.7198,5.7207,0;-3.2185,4.8539,0;5.2502,5.0281,0;4.3847,5.5289,0;-2.3517,4.3552,0;-1.853,5.222,0;4.7494,4.1625,0;3.8838,4.6634,0;4.2485,3.297,0;3.383,3.7979,0;2.8821,2.9324,0;-6.0014,6.0327,0;4.1799,1.6811,0;

Duplicates CHEMBL102394;CHEMBL320660;CHEMBL322247

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102394.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	UMVMSQVYPRJODL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.2004
PSA	74.6
MR	97.8516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.20067
PM7_Total_Energy_ev	-4043.03643
PM7_Electronic_Energy_ev	-32193.8912
PM7_Dipole_Debye	3.13203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	377.86
PM7_COSMO_Volue_cubic_ang	460.6
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	9.443
PM7_Global_Hardness_ev	4.7215
PM7_Global_Softness_ev	0.2117970983797522
PM7_Chemical_Potential_ev	-5.3835
PM7_Electronigativity_ev	5.3835
PM7_Back_Donation_Energy_ev	-1.180375
PM7_Electrophilicity_ev	3.069159403791168
OPENEYE_Name	(7~{E})-7-[(2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-ylidene]heptanoic acid
SMILES	C1=CC(C(=CCCCCCC(=O)O)C1=O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)/C/1=C/CCCCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h10,12-17,21H,2-9,11H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h10,12-17,21H,2-9,11H2,1H3,(H,23,24)/b14-12+,18-10+/t16-,17-/m0/s1
AuxInfo	1/1/N:10,13,16,14,17,18,11,15,19,5,12,6,2,7,1,9,20,4,3,8,24,21,22,23/E:(23,24)/F:10,13,16,14,17,18,11,15,19,5,12,6,2,7,1,9,20,4,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4s6;;s5;s8;s10;s11;s12;s13;s14s15;s16;s18;s7s19;d3;d8;s8;s20;s1;s2;s5;s6;s7;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;.5007,1.5426,0;.498,3.2926,0;1.814,1.8174,0;2.814,1.8164,0;-4.7027,6.2847,0;1.3131,.9519,0;5.8192,7.0095,0;-.3688,3.7913,0;-3.8359,5.786,0;5.3183,6.144,0;-1.2356,4.2899,0;-2.9691,5.2873,0;4.8175,5.2785,0;-2.1023,4.7886,0;4.3166,4.413,0;3.8157,3.5475,0;3.3148,2.6819,0;-1.2577,1.2606,0;-4.7042,7.2847,0;-5.568,5.7833,0;4.1804,2.1811,0;-.2944,-.4041,0;1.2948,-.4048,0;.9307,3.5433,0;1.5644,2.2507,0;3.0635,1.3831,0;1.7695,.7478,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-.6181,3.3579,0;-.1194,4.2247,0;-3.5866,6.2194,0;-4.0853,5.3526,0;5.7511,5.8936,0;4.8856,6.3945,0;-1.4849,3.8566,0;-.9862,4.7233,0;-2.7198,5.7207,0;-3.2185,4.8539,0;5.2502,5.0281,0;4.3847,5.5289,0;-2.3517,4.3552,0;-1.853,5.222,0;4.7494,4.1625,0;3.8838,4.6634,0;4.2485,3.297,0;3.383,3.7979,0;2.8821,2.9324,0;-6.0014,6.0327,0;4.1799,1.6811,0;
Duplicates	CHEMBL102394;CHEMBL320660;CHEMBL322247
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102394.sdf