CompChem-Database: details for selected entry

ChEBI184851 (99540)

FormulaC59H112O6
MW917.53
InChIKeyKWWVXMLEUYDGGY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms177
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds176
Rotat_Bonds57
Unbranched_Chain23
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP23.36
logP19.3253
PSA78.9
MR289.108
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-518.27958
PM7_Total_Energy_ev-10537.38152
PM7_Electronic_Energy_ev-153068.62767
PM7_Dipole_Debye2.96874
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.652
PM7_LUMO_Energy_ev0.841
PM7_COSMO_Area_square_ang998.34
PM7_COSMO_Volue_cubic_ang1389.33
PM7_Electron_Affinity_ev-0.841
PM7_Ionization_Energy_ev9.652
PM7_Energy_Gap_ev10.493
PM7_Global_Hardness_ev5.2465
PM7_Global_Softness_ev0.1906032593157343
PM7_Chemical_Potential_ev-4.4055
PM7_Electronigativity_ev4.4055
PM7_Back_Donation_Energy_ev-1.311625
PM7_Electrophilicity_ev1.8496550319260459
OPENEYE_Name[(2~{S})-2-octadecanoyloxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] tetracosanoate
SMILESC(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)CCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCC
InChI1/C59H112O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-25-23-20-17-14-11-8-5-2/h15,18,56H,4-14,16-17,19-55H2,1-3H3
InChI_3D1S/C59H112O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-25-23-20-17-14-11-8-5-2/h15,18,56H,4-14,16-17,19-55H2,1-3H3/b18-15-/t56-/m1/s1
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DuplicatesChEBI184851
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184851.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184851.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184851.sdf