CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102023 (2182)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey IXHOCKABYZKXPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.2888

PSA 63.6

MR 102.172

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.31301

PM7_Total_Energy_ev -4192.59831

PM7_Electronic_Energy_ev -34353.43816

PM7_Dipole_Debye 4.62593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 392.89

PM7_COSMO_Volue_cubic_ang 483.02

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.432

PM7_Global_Hardness_ev 4.716

PM7_Global_Softness_ev 0.21204410517387617

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -1.179

PM7_Electrophilicity_ev 2.937838846480068

OPENEYE_Name methyl (7~{E})-7-[(2~{R})-2-[(~{E},3~{R})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-ylidene]heptanoate

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

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

InChI 1/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h11,13-18,22H,3-10,12H2,1-2H3

InChI_3D 1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h11,13-18,22H,3-10,12H2,1-2H3/b15-13+,19-11+/t17-,18-/m1/s1

AuxInfo 1/0/N:10,11,14,17,15,18,19,12,16,20,5,13,6,2,7,1,9,21,4,3,8,24,22,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4s6;;;s5;s8;s10;s12;s13;s14;s15s16;s17;s19;s7s20;d3;d8;s21;s8s11;s1;s2;s5;s6;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;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;-6.4348,6.282,0;-.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;4.1804,2.1811,0;-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;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-6.6841,5.8486,0;-6.1854,6.7154,0;-6.8681,6.5313,0;-.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;4.1799,1.6811,0;

Duplicates CHEMBL102023;CHEMBL104747;CHEMBL106385

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102023.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	IXHOCKABYZKXPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.2888
PSA	63.6
MR	102.172
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.31301
PM7_Total_Energy_ev	-4192.59831
PM7_Electronic_Energy_ev	-34353.43816
PM7_Dipole_Debye	4.62593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	392.89
PM7_COSMO_Volue_cubic_ang	483.02
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.432
PM7_Global_Hardness_ev	4.716
PM7_Global_Softness_ev	0.21204410517387617
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-1.179
PM7_Electrophilicity_ev	2.937838846480068
OPENEYE_Name	methyl (7~{E})-7-[(2~{R})-2-[(~{E},3~{R})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-ylidene]heptanoate
SMILES	C1=CC(C(=CCCCCCC(=O)OC)C1=O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@H](/C=C/[C@@H]1C=CC(=O)/C/1=C/CCCCCC(=O)OC)O
InChI	1/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h11,13-18,22H,3-10,12H2,1-2H3
InChI_3D	1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h11,13-18,22H,3-10,12H2,1-2H3/b15-13+,19-11+/t17-,18-/m1/s1
AuxInfo	1/0/N:10,11,14,17,15,18,19,12,16,20,5,13,6,2,7,1,9,21,4,3,8,24,22,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;w4;;w6;;s2s4s6;;;s5;s8;s10;s12;s13;s14;s15s16;s17;s19;s7s20;d3;d8;s21;s8s11;s1;s2;s5;s6;s7;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;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;-6.4348,6.282,0;-.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;4.1804,2.1811,0;-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;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-6.6841,5.8486,0;-6.1854,6.7154,0;-6.8681,6.5313,0;-.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;4.1799,1.6811,0;
Duplicates	CHEMBL102023;CHEMBL104747;CHEMBL106385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102023.sdf