CompChem-Database: details for selected entry

ChEBI184827 (99518)

FormulaC59H104O6
MW909.47
InChIKeyUOZSOMZYWBVFSX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds168
Rotat_Bonds53
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.93
logP18.4293
PSA78.9
MR287.212
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-426.21657
PM7_Total_Energy_ev-10426.24006
PM7_Electronic_Energy_ev-170520.63434
PM7_Dipole_Debye3.98095
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.423
PM7_LUMO_Energy_ev0.837
PM7_COSMO_Area_square_ang839.09
PM7_COSMO_Volue_cubic_ang1444.46
PM7_Electron_Affinity_ev-0.837
PM7_Ionization_Energy_ev9.423
PM7_Energy_Gap_ev10.26
PM7_Global_Hardness_ev5.13
PM7_Global_Softness_ev0.1949317738791423
PM7_Chemical_Potential_ev-4.293
PM7_Electronigativity_ev4.293
PM7_Back_Donation_Energy_ev-1.2825
PM7_Electrophilicity_ev1.7962815789473685
OPENEYE_Name[(1~{S})-2-[(~{Z})-octadec-11-enoyl]oxy-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI1/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h20,23,25,27-28,31-32,35,41,44,56H,4-19,21-22,24,26,29-30,33-34,36-40,42-43,45-55H2,1-3H3
InChI_3D1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h20,23,25,27-28,31-32,35,41,44,56H,4-19,21-22,24,26,29-30,33-34,36-40,42-43,45-55H2,1-3H3/b23-20-,28-25-,31-27-,35-32-,44-41-/t56-/m0/s1
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DuplicatesChEBI184827
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184827.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184827.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184827.sdf