CompChem-Database: details for selected entry

ChEBI184412 (99138)

FormulaC64H124O6
MW989.68
InChIKeyASZMXDAXTSMCBR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms194
Number_Heavy_Atoms70
Number_Rings0
Number_Bonds193
Rotat_Bonds61
Unbranched_Chain20
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP26.42
logP21.2116
PSA78.9
MR313.617
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-580.56936
PM7_Total_Energy_ev-11315.06891
PM7_Electronic_Energy_ev-179014.7508
PM7_Dipole_Debye4.6374
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.706
PM7_LUMO_Energy_ev0.878
PM7_COSMO_Area_square_ang1003.33
PM7_COSMO_Volue_cubic_ang1514.96
PM7_Electron_Affinity_ev-0.878
PM7_Ionization_Energy_ev10.706
PM7_Energy_Gap_ev11.584
PM7_Global_Hardness_ev5.792
PM7_Global_Softness_ev0.17265193370165746
PM7_Chemical_Potential_ev-4.914
PM7_Electronigativity_ev4.914
PM7_Back_Donation_Energy_ev-1.448
PM7_Electrophilicity_ev2.084547306629834
OPENEYE_Name[(2~{S})-2-henicosanoyloxy-3-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI1/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-16-21-24-31-36-41-46-51-56-64(67)70-61(58-69-63(66)55-50-45-40-35-30-26-25-28-33-38-43-48-53-60(4)5)57-68-62(65)54-49-44-39-34-29-23-20-18-17-19-22-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3
InChI_3D1S/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-16-21-24-31-36-41-46-51-56-64(67)70-61(58-69-63(66)55-50-45-40-35-30-26-25-28-33-38-43-48-53-60(4)5)57-68-62(65)54-49-44-39-34-29-23-20-18-17-19-22-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3/t61-/m0/s1
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DuplicatesChEBI184412
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184412.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184412.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184412.sdf