CompChem-Database: details for selected entry

ChEBI185447 (100077)

FormulaC55H108O5
MW849.46
InChIKeyQQSPRUUJMSRQBL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms168
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds167
Rotat_Bonds54
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP23.02
logP18.4623
PSA61.83
MR270.154
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-466.35562
PM7_Total_Energy_ev-9696.25973
PM7_Electronic_Energy_ev-136258.80643
PM7_Dipole_Debye1.39303
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.963
PM7_LUMO_Energy_ev0.958
PM7_COSMO_Area_square_ang982.62
PM7_COSMO_Volue_cubic_ang1324.07
PM7_Electron_Affinity_ev-0.958
PM7_Ionization_Energy_ev9.963
PM7_Energy_Gap_ev10.921
PM7_Global_Hardness_ev5.4605
PM7_Global_Softness_ev0.1831334126911455
PM7_Chemical_Potential_ev-4.5025
PM7_Electronigativity_ev4.5025
PM7_Back_Donation_Energy_ev-1.365125
PM7_Electrophilicity_ev1.8562866266825382
OPENEYE_Name[(2~{R})-3-octadecoxy-2-tetradecanoyloxy-propyl] icosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI1/C55H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3
InChI_3D1S/C55H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m1/s1
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DuplicatesChEBI185447
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185447.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185447.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185447.sdf