CompChem-Database: details for selected entry

ChEBI185062 (99729)

FormulaC60H110O6
MW927.53
InChIKeyAFBPXDLUPKBQFZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms176
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds175
Rotat_Bonds56
Unbranched_Chain23
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP22.14
logP19.2674
PSA78.9
MR292.967
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-481.33424
PM7_Total_Energy_ev-10631.8144
PM7_Electronic_Energy_ev-171518.91732
PM7_Dipole_Debye5.10205
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.488
PM7_LUMO_Energy_ev0.89
PM7_COSMO_Area_square_ang899.79
PM7_COSMO_Volue_cubic_ang1478.52
PM7_Electron_Affinity_ev-0.89
PM7_Ionization_Energy_ev9.488
PM7_Energy_Gap_ev10.378
PM7_Global_Hardness_ev5.189
PM7_Global_Softness_ev0.1927153594141453
PM7_Chemical_Potential_ev-4.299
PM7_Electronigativity_ev4.299
PM7_Back_Donation_Energy_ev-1.29725
PM7_Electrophilicity_ev1.7808249180959723
OPENEYE_Name[(1~{S})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C60H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-26-23-20-17-14-11-8-5-2/h17,20,25-27,33,57H,4-16,18-19,21-24,28-32,34-56H2,1-3H3
InChI_3D1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-26-23-20-17-14-11-8-5-2/h17,20,25-27,33,57H,4-16,18-19,21-24,28-32,34-56H2,1-3H3/b20-17-,27-25-,33-26-/t57-/m0/s1
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DuplicatesChEBI185062
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185062.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185062.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185062.sdf