CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5548_m1_p0 (2343)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey BGKHCLZFGPIKKU-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 3

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 4.05

logP 4.2803

PSA 74.6

MR 98.3256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.89907

PM7_Total_Energy_ev -4070.64026

PM7_Electronic_Energy_ev -33024.8537

PM7_Dipole_Debye 1.83089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.065

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 383.91

PM7_COSMO_Volue_cubic_ang 469.81

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 10.065

PM7_Energy_Gap_ev 9.684

PM7_Global_Hardness_ev 4.842

PM7_Global_Softness_ev 0.20652622883106153

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.2105

PM7_Electrophilicity_ev 2.8169897769516727

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

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

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

InChI 1/C20H32O4/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/h12-18,21H,2-11H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32O4/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/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1

AuxInfo 1/1/N:9,12,15,17,16,18,14,13,19,11,10,4,2,5,1,7,20,8,3,6,24,21,22,23/E:(23,24)/F:9,12,15,17,16,18,14,13,19,11,10,4,2,5,1,7,20,8,3,6,24,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2s4;s3s7;;s6;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s5s19;d3;d6;s6;s20;s1;s2;s4;s5;s7;s8;s9;s9;s9;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;1.814,1.8174,0;2.814,1.8164,0;-4.6975,7.2908,0;1.3131,.9519,0;.5007,1.5426,0;5.8192,7.0095,0;-4.0268,6.5491,0;-.6731,2.8406,0;5.3183,6.144,0;-3.356,5.8074,0;-1.3438,3.5823,0;4.8175,5.2785,0;-2.6853,5.0657,0;-2.0146,4.324,0;4.3166,4.413,0;3.8157,3.5475,0;3.3148,2.6819,0;-1.2577,1.2606,0;-4.3905,8.2425,0;-5.6752,7.0807,0;4.1804,2.1811,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5644,2.2507,0;3.0635,1.3831,0;1.7695,.7478,0;.8349,1.9145,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-3.6559,6.8844,0;-4.3976,6.2137,0;-1.0439,2.5052,0;-.3022,3.1759,0;5.7511,5.8936,0;4.8856,6.3945,0;-2.9852,6.1427,0;-3.7269,5.472,0;-1.7147,3.2469,0;-.973,3.9176,0;5.2502,5.0281,0;4.3847,5.5289,0;-2.3144,5.401,0;-3.0561,4.7303,0;-2.3854,3.9886,0;-1.6437,4.6593,0;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;-6.0106,7.4516,0;4.1799,1.6811,0;

Duplicates ChEBI5548_m1_p0;ChEBI15545_p0;ChEBI92069_p0;ChEBI188416_p0;ChEBI190149_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5548_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5548_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5548_m1_p0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	BGKHCLZFGPIKKU-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	3
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	4.05
logP	4.2803
PSA	74.6
MR	98.3256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.89907
PM7_Total_Energy_ev	-4070.64026
PM7_Electronic_Energy_ev	-33024.8537
PM7_Dipole_Debye	1.83089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.065
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	383.91
PM7_COSMO_Volue_cubic_ang	469.81
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	10.065
PM7_Energy_Gap_ev	9.684
PM7_Global_Hardness_ev	4.842
PM7_Global_Softness_ev	0.20652622883106153
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.2105
PM7_Electrophilicity_ev	2.8169897769516727
OPENEYE_Name	7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]heptanoic acid
SMILES	C1=CC(C(C1=O)CCCCCCC(=O)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI	1/C20H32O4/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/h12-18,21H,2-11H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32O4/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/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
AuxInfo	1/1/N:9,12,15,17,16,18,14,13,19,11,10,4,2,5,1,7,20,8,3,6,24,21,22,23/E:(23,24)/F:9,12,15,17,16,18,14,13,19,11,10,4,2,5,1,7,20,8,3,6,24,21,23,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;s2s4;s3s7;;s6;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s5s19;d3;d6;s6;s20;s1;s2;s4;s5;s7;s8;s9;s9;s9;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;1.814,1.8174,0;2.814,1.8164,0;-4.6975,7.2908,0;1.3131,.9519,0;.5007,1.5426,0;5.8192,7.0095,0;-4.0268,6.5491,0;-.6731,2.8406,0;5.3183,6.144,0;-3.356,5.8074,0;-1.3438,3.5823,0;4.8175,5.2785,0;-2.6853,5.0657,0;-2.0146,4.324,0;4.3166,4.413,0;3.8157,3.5475,0;3.3148,2.6819,0;-1.2577,1.2606,0;-4.3905,8.2425,0;-5.6752,7.0807,0;4.1804,2.1811,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5644,2.2507,0;3.0635,1.3831,0;1.7695,.7478,0;.8349,1.9145,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-3.6559,6.8844,0;-4.3976,6.2137,0;-1.0439,2.5052,0;-.3022,3.1759,0;5.7511,5.8936,0;4.8856,6.3945,0;-2.9852,6.1427,0;-3.7269,5.472,0;-1.7147,3.2469,0;-.973,3.9176,0;5.2502,5.0281,0;4.3847,5.5289,0;-2.3144,5.401,0;-3.0561,4.7303,0;-2.3854,3.9886,0;-1.6437,4.6593,0;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;-6.0106,7.4516,0;4.1799,1.6811,0;
Duplicates	ChEBI5548_m1_p0;ChEBI15545_p0;ChEBI92069_p0;ChEBI188416_p0;ChEBI190149_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5548_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5548_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5548_m1_p0.sdf