CompChem-Database: details for selected entry

ChEBI186452 (100980)

FormulaC62H121NO4
MW944.64
InChIKeyATNDGCIAZHEVAS-UVBBRJRVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms188
Number_Heavy_Atoms67
Number_Rings0
Number_Bonds187
Rotat_Bonds60
Unbranched_Chain25
Chiral_Centers2
ONatoms5
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP24.81
logP20.6673
PSA75.63
MR305.123
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-456.68079
PM7_Total_Energy_ev-10623.39892
PM7_Electronic_Energy_ev-161700.35534
PM7_Dipole_Debye3.82585
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.541
PM7_LUMO_Energy_ev0.4
PM7_COSMO_Area_square_ang1028.84
PM7_COSMO_Volue_cubic_ang1490.01
PM7_Electron_Affinity_ev-0.4
PM7_Ionization_Energy_ev9.541
PM7_Energy_Gap_ev9.941
PM7_Global_Hardness_ev4.9705
PM7_Global_Softness_ev0.20118700331958556
PM7_Chemical_Potential_ev-4.5705
PM7_Electronigativity_ev4.5705
PM7_Back_Donation_Energy_ev-1.242625
PM7_Electrophilicity_ev2.1013449602655667
OPENEYE_Name[(~{E},2~{S},3~{R})-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] hexacosanoate
SMILESC(=CC(C(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC
InChI1/C62H121NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-62(66)67-58-59(60(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)63-61(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h52,55,59-60,64H,4-51,53-54,56-58H2,1-3H3,(H,63,65)/f/h63H
InChI_3D1S/C62H121NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-62(66)67-58-59(60(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)63-61(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h52,55,59-60,64H,4-51,53-54,56-58H2,1-3H3,(H,63,65)/b55-52+/t59-,60+/m0/s1
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DuplicatesChEBI186452
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186452.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186452.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186452.sdf