CompChem-Database: details for selected entry

ChEBI185467 (100095)

FormulaC54H102O5
MW831.4
InChIKeySJKDNXWNQWFMQL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds160
Rotat_Bonds51
Unbranched_Chain20
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP20.81
logP17.6242
PSA61.83
MR264.399
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-428.05082
PM7_Total_Energy_ev-9491.06349
PM7_Electronic_Energy_ev-140936.74434
PM7_Dipole_Debye4.89203
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.498
PM7_LUMO_Energy_ev0.869
PM7_COSMO_Area_square_ang840.69
PM7_COSMO_Volue_cubic_ang1259.42
PM7_Electron_Affinity_ev-0.869
PM7_Ionization_Energy_ev9.498
PM7_Energy_Gap_ev10.367
PM7_Global_Hardness_ev5.1835
PM7_Global_Softness_ev0.1929198418057297
PM7_Chemical_Potential_ev-4.3145
PM7_Electronigativity_ev4.3145
PM7_Back_Donation_Energy_ev-1.295875
PM7_Electrophilicity_ev1.7955927703289283
OPENEYE_Name[(1~{R})-1-(octadecoxymethyl)-2-pentadecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COCCCCCCCCCCCCCCCCCC
InChI1/C54H102O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(51-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,52H,4-16,18-19,21-25,27,29-51H2,1-3H3
InChI_3D1S/C54H102O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(51-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,52H,4-16,18-19,21-25,27,29-51H2,1-3H3/b20-17-,28-26-/t52-/m1/s1
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DuplicatesChEBI185467
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185467.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185467.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185467.sdf