CompChem-Database: details for selected entry

ChEBI184571 (99272)

FormulaC60H116O5
MW917.57
InChIKeyVPNHVEJCHXYNGU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds180
Rotat_Bonds58
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP24.43
logP20.1888
PSA61.83
MR293.715
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-479.88573
PM7_Total_Energy_ev-10418.68378
PM7_Electronic_Energy_ev-157182.4554
PM7_Dipole_Debye1.39084
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.562
PM7_LUMO_Energy_ev1.038
PM7_COSMO_Area_square_ang1037.78
PM7_COSMO_Volue_cubic_ang1441.53
PM7_Electron_Affinity_ev-1.038
PM7_Ionization_Energy_ev9.562
PM7_Energy_Gap_ev10.6
PM7_Global_Hardness_ev5.3
PM7_Global_Softness_ev0.18867924528301888
PM7_Chemical_Potential_ev-4.262
PM7_Electronigativity_ev4.262
PM7_Back_Donation_Energy_ev-1.325
PM7_Electrophilicity_ev1.7136456603773584
OPENEYE_Name[(2~{S})-2-octadecoxy-3-pentadecanoyloxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI1/C60H116O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-42-45-48-51-54-60(62)65-57-58(56-64-59(61)53-50-47-44-41-38-24-21-18-15-12-9-6-3)63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3
InChI_3D1S/C60H116O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-42-45-48-51-54-60(62)65-57-58(56-64-59(61)53-50-47-44-41-38-24-21-18-15-12-9-6-3)63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3/b27-25-/t58-/m0/s1
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DuplicatesChEBI184571
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184571.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184571.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184571.sdf