CompChem-Database: details for selected entry

ChEBI178887 (94964)

FormulaC47H90O6
MW751.22
InChIKeyRLUYAHUHTILNKN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain20
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.26
logP14.724
PSA78.9
MR231.898
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-477.32533
PM7_Total_Energy_ev-8765.393
PM7_Electronic_Energy_ev-124130.61431
PM7_Dipole_Debye2.03618
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.652
PM7_LUMO_Energy_ev0.815
PM7_COSMO_Area_square_ang745.2
PM7_COSMO_Volue_cubic_ang1156.82
PM7_Electron_Affinity_ev-0.815
PM7_Ionization_Energy_ev10.652
PM7_Energy_Gap_ev11.467
PM7_Global_Hardness_ev5.7335
PM7_Global_Softness_ev0.17441353449027644
PM7_Chemical_Potential_ev-4.9185
PM7_Electronigativity_ev4.9185
PM7_Back_Donation_Energy_ev-1.433375
PM7_Electrophilicity_ev2.109674914973402
OPENEYE_Name[(2~{S})-3-(13-methyltetradecanoyloxy)-2-octanoyloxy-propyl] henicosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC(C)C
InChI1/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D1S/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
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DuplicatesChEBI178887
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178887.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178887.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178887.sdf