CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104430 (4602)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey UACBDPBIHHMYBA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 5.2296

PSA 54.37

MR 96.6898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.02919

PM7_Total_Energy_ev -3747.84386

PM7_Electronic_Energy_ev -29677.30785

PM7_Dipole_Debye 5.03554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 367.99

PM7_COSMO_Volue_cubic_ang 448.58

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 2.888778829787234

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

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

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

InChI 1/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12-13,15-17H,2-8,10-11,14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12-13,15-17H,2-8,10-11,14H2,1H3,(H,22,23)/b12-9+,18-13+/t17-/m1/s1

AuxInfo 1/1/N:10,14,18,20,16,12,15,19,7,11,17,6,5,13,2,1,9,4,3,8,21,22,23/E:(22,23)/F:10,14,18,20,16,12,15,19,7,11,17,6,5,13,2,1,9,4,3,8,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4s6;;s5;s7;s8;s10;s11;s12;s13;s14;s15s17;s16s18;d3;d8;s8;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;s20;s23;/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;3.3148,2.6819,0;-3.8359,5.786,0;5.3183,6.144,0;-1.2356,4.2899,0;3.8157,3.5475,0;-2.9691,5.2873,0;4.8175,5.2785,0;-2.1023,4.7886,0;4.3166,4.413,0;-1.2577,1.2606,0;-4.7042,7.2847,0;-5.568,5.7833,0;-.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;6.252,6.7591,0;5.3864,7.26,0;6.0696,7.4423,0;-.6181,3.3579,0;-.1194,4.2247,0;3.7476,2.4315,0;2.8821,2.9324,0;-3.5866,6.2194,0;-4.0853,5.3526,0;4.8856,6.3945,0;5.7511,5.8936,0;-1.4849,3.8566,0;-.9862,4.7233,0;4.2485,3.297,0;3.383,3.7979,0;-2.7198,5.7207,0;-3.2185,4.8539,0;4.3847,5.5289,0;5.2502,5.0281,0;-2.3517,4.3552,0;-1.853,5.222,0;4.7494,4.1625,0;3.8838,4.6634,0;-6.0014,6.0327,0;

Duplicates CHEMBL104430

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104430.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	UACBDPBIHHMYBA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	5.2296
PSA	54.37
MR	96.6898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.02919
PM7_Total_Energy_ev	-3747.84386
PM7_Electronic_Energy_ev	-29677.30785
PM7_Dipole_Debye	5.03554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	367.99
PM7_COSMO_Volue_cubic_ang	448.58
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	2.888778829787234
OPENEYE_Name	(7~{E})-7-[(2~{R})-2-[(~{E})-oct-1-enyl]-5-oxo-cyclopent-3-en-1-ylidene]heptanoic acid
SMILES	C1=CC(C(=CCCCCCC(=O)O)C1=O)C=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/[C@@H]1C=CC(=O)/C/1=C/CCCCCC(=O)O
InChI	1/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12-13,15-17H,2-8,10-11,14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h9,12-13,15-17H,2-8,10-11,14H2,1H3,(H,22,23)/b12-9+,18-13+/t17-/m1/s1
AuxInfo	1/1/N:10,14,18,20,16,12,15,19,7,11,17,6,5,13,2,1,9,4,3,8,21,22,23/E:(22,23)/F:10,14,18,20,16,12,15,19,7,11,17,6,5,13,2,1,9,4,3,8,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4s6;;s5;s7;s8;s10;s11;s12;s13;s14;s15s17;s16s18;d3;d8;s8;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;s20;s23;/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;3.3148,2.6819,0;-3.8359,5.786,0;5.3183,6.144,0;-1.2356,4.2899,0;3.8157,3.5475,0;-2.9691,5.2873,0;4.8175,5.2785,0;-2.1023,4.7886,0;4.3166,4.413,0;-1.2577,1.2606,0;-4.7042,7.2847,0;-5.568,5.7833,0;-.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;6.252,6.7591,0;5.3864,7.26,0;6.0696,7.4423,0;-.6181,3.3579,0;-.1194,4.2247,0;3.7476,2.4315,0;2.8821,2.9324,0;-3.5866,6.2194,0;-4.0853,5.3526,0;4.8856,6.3945,0;5.7511,5.8936,0;-1.4849,3.8566,0;-.9862,4.7233,0;4.2485,3.297,0;3.383,3.7979,0;-2.7198,5.7207,0;-3.2185,4.8539,0;4.3847,5.5289,0;5.2502,5.0281,0;-2.3517,4.3552,0;-1.853,5.222,0;4.7494,4.1625,0;3.8838,4.6634,0;-6.0014,6.0327,0;
Duplicates	CHEMBL104430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104430.sdf