CompChem-Database: details for selected entry

ChEBI187705_s0 (102111)

FormulaC63H120O6
MW973.64
InChIKeyJHPHGOZIDCLCSH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms189
Number_Heavy_Atoms69
Number_Rings0
Number_Bonds188
Rotat_Bonds61
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP25.34
logP20.8857
PSA78.9
MR308.336
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-540.1333
PM7_Total_Energy_ev-11137.32806
PM7_Electronic_Energy_ev-161213.25518
PM7_Dipole_Debye2.50336
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.568
PM7_LUMO_Energy_ev0.879
PM7_COSMO_Area_square_ang1074.57
PM7_COSMO_Volue_cubic_ang1480.08
PM7_Electron_Affinity_ev-0.879
PM7_Ionization_Energy_ev9.568
PM7_Energy_Gap_ev10.447
PM7_Global_Hardness_ev5.2235
PM7_Global_Softness_ev0.19144251938355508
PM7_Chemical_Potential_ev-4.3445
PM7_Electronigativity_ev4.3445
PM7_Back_Donation_Energy_ev-1.305875
PM7_Electrophilicity_ev1.8067081698095147
OPENEYE_Name[(2~{S})-3-nonadecanoyloxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propyl] docosanoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
InChI1/C63H120O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h30,35,60H,4-29,31-34,36-59H2,1-3H3
InChI_3D1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h30,35,60H,4-29,31-34,36-59H2,1-3H3/b35-30-/t60-/m0/s1
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DuplicatesChEBI187705_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187705_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187705_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187705_s0.sdf