CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15558 (4969)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey JSFATNQSLKRBCI-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.1875

PSA 57.53

MR 99.2916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.22686

PM7_Total_Energy_ev -3774.34495

PM7_Electronic_Energy_ev -31046.10915

PM7_Dipole_Debye 3.73394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 358.93

PM7_COSMO_Volue_cubic_ang 469.06

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 2.3110393760907506

OPENEYE_Name (5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoic acid

SMILES C(=CCC=CCC=CCCCC(=O)O)C=CC(CCCCC)O

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

InChI 1/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1

AuxInfo 1/1/N:10,15,17,6,5,12,11,7,3,8,1,13,18,2,16,19,4,14,20,9,23,21,22/E:(22,23)/F:10,15,17,6,5,12,11,7,3,8,1,13,18,2,16,19,4,14,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13s14;s15;s17;s18;s4s19;d9;s9;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;4,5.1962,0;5,6.9282,0;5,-1.7321,0;4.5,6.0622,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;6.5,7.7942,0;5,8.6603,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;4.067,6.3122,0;4.933,5.8122,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;5.25,9.0933,0;.567,-2.9821,0;

Duplicates ChEBI15558;ChEBI63989;ChEBI64017_s0;ChEBI169748

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15558.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	JSFATNQSLKRBCI-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.1875
PSA	57.53
MR	99.2916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.22686
PM7_Total_Energy_ev	-3774.34495
PM7_Electronic_Energy_ev	-31046.10915
PM7_Dipole_Debye	3.73394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	358.93
PM7_COSMO_Volue_cubic_ang	469.06
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	2.3110393760907506
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},13~{E},15~{S})-15-hydroxyicosa-5,8,11,13-tetraenoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC/C=CC/C=CCCCC(=O)O)O
InChI	1/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1
AuxInfo	1/1/N:10,15,17,6,5,12,11,7,3,8,1,13,18,2,16,19,4,14,20,9,23,21,22/E:(22,23)/F:10,15,17,6,5,12,11,7,3,8,1,13,18,2,16,19,4,14,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13s14;s15;s17;s18;s4s19;d9;s9;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;6,-1.7321,0;0,1.7321,0;2,3.4641,0;4,5.1962,0;5,6.9282,0;5,-1.7321,0;4.5,6.0622,0;4,-1.7321,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;6.5,7.7942,0;5,8.6603,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;4.067,6.3122,0;4.933,5.8122,0;4,-1.2321,0;4,-2.2321,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;5.25,9.0933,0;.567,-2.9821,0;
Duplicates	ChEBI15558;ChEBI63989;ChEBI64017_s0;ChEBI169748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15558.sdf