CompChem-Database: details for selected entry

ChEBI185181 (99839)

FormulaC58H110O6
MW903.5
InChIKeyPKSPQURTZBPRPW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms174
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds173
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP22.87
logP18.9352
PSA78.9
MR284.301
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-513.84335
PM7_Total_Energy_ev-10387.41829
PM7_Electronic_Energy_ev-156603.68029
PM7_Dipole_Debye3.97378
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.653
PM7_LUMO_Energy_ev0.884
PM7_COSMO_Area_square_ang981.48
PM7_COSMO_Volue_cubic_ang1386.11
PM7_Electron_Affinity_ev-0.884
PM7_Ionization_Energy_ev9.653
PM7_Energy_Gap_ev10.537
PM7_Global_Hardness_ev5.2685
PM7_Global_Softness_ev0.18980734554427256
PM7_Chemical_Potential_ev-4.3845
PM7_Electronigativity_ev4.3845
PM7_Back_Donation_Energy_ev-1.317125
PM7_Electrophilicity_ev1.8244130445098226
OPENEYE_Name[(1~{S})-1-(octadecanoyloxymethyl)-2-pentadecanoyloxy-ethyl] (~{Z})-docos-13-enoate
SMILESC(=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI1/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h25,27,55H,4-24,26,28-54H2,1-3H3
InChI_3D1S/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h25,27,55H,4-24,26,28-54H2,1-3H3/b27-25-/t55-/m0/s1
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DuplicatesChEBI185181
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185181.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185181.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185181.sdf