CompChem-Database: details for selected entry

ChEBI184814 (99507)

FormulaC57H112O5
MW877.51
InChIKeyYIZMLCVKBQCOEF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms174
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds173
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP24.01
logP19.2425
PSA61.83
MR279.768
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-488.79349
PM7_Total_Energy_ev-9996.64368
PM7_Electronic_Energy_ev-135190.22993
PM7_Dipole_Debye2.50539
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.989
PM7_LUMO_Energy_ev1.018
PM7_COSMO_Area_square_ang1013.65
PM7_COSMO_Volue_cubic_ang1345.23
PM7_Electron_Affinity_ev-1.018
PM7_Ionization_Energy_ev9.989
PM7_Energy_Gap_ev11.007
PM7_Global_Hardness_ev5.5035
PM7_Global_Softness_ev0.18170255292086854
PM7_Chemical_Potential_ev-4.4855
PM7_Electronigativity_ev4.4855
PM7_Back_Donation_Energy_ev-1.375875
PM7_Electrophilicity_ev1.827901358226583
OPENEYE_Name[(1~{R})-1-(octadecoxymethyl)-2-tetradecanoyloxy-ethyl] docosanoate
SMILESC(=O)(CCCCCCCCCCCCC)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC
InChI1/C57H112O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3
InChI_3D1S/C57H112O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m1/s1
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DuplicatesChEBI184814
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184814.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184814.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184814.sdf