CompChem-Database: details for selected entry

ChEBI184543 (99244)

FormulaC54H106O5
MW835.43
InChIKeyWWALQLGZMRKKKS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds164
Rotat_Bonds53
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP22.53
logP18.0722
PSA61.83
MR265.347
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-470.73458
PM7_Total_Energy_ev-9546.6395
PM7_Electronic_Energy_ev-134658.88451
PM7_Dipole_Debye4.83351
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.975
PM7_LUMO_Energy_ev0.934
PM7_COSMO_Area_square_ang948.9
PM7_COSMO_Volue_cubic_ang1290.93
PM7_Electron_Affinity_ev-0.934
PM7_Ionization_Energy_ev9.975
PM7_Energy_Gap_ev10.909
PM7_Global_Hardness_ev5.4545
PM7_Global_Softness_ev0.1833348611238427
PM7_Chemical_Potential_ev-4.5205
PM7_Electronigativity_ev4.5205
PM7_Back_Donation_Energy_ev-1.363625
PM7_Electrophilicity_ev1.8732166330552755
OPENEYE_Name[(2~{R})-3-octadecoxy-2-pentadecanoyloxy-propyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C54H106O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3
InChI_3D1S/C54H106O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1
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DuplicatesChEBI184543
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184543.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184543.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184543.sdf