CompChem-Database: details for selected entry

ChEBI184619 (99319)

FormulaC61H116O6
MW945.58
InChIKeyFTAJNPOTLJZJDO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms67
Number_Rings0
Number_Bonds182
Rotat_Bonds59
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP24.35
logP20.1055
PSA78.9
MR298.722
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-534.7727
PM7_Total_Energy_ev-10837.29878
PM7_Electronic_Energy_ev-171281.86795
PM7_Dipole_Debye4.45115
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.749
PM7_LUMO_Energy_ev0.884
PM7_COSMO_Area_square_ang962.41
PM7_COSMO_Volue_cubic_ang1466.96
PM7_Electron_Affinity_ev-0.884
PM7_Ionization_Energy_ev9.749
PM7_Energy_Gap_ev10.633
PM7_Global_Hardness_ev5.3165
PM7_Global_Softness_ev0.18809367064798269
PM7_Chemical_Potential_ev-4.4325
PM7_Electronigativity_ev4.4325
PM7_Back_Donation_Energy_ev-1.329125
PM7_Electrophilicity_ev1.847743463744945
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-icosanoyloxy-propyl] (~{Z})-docos-13-enoate
SMILESC(=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC
InChI1/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3
InChI_3D1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3/b27-25-/t58-/m1/s1
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DuplicatesChEBI184619
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.sdf