CompChem-Database: details for selected entry

ChEBI190200 (104293)

FormulaC55H102O6
MW859.41
InChIKeySXWAFZSPSNNGGS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds162
Rotat_Bonds52
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP20.73
logP17.5409
PSA78.9
MR269.406
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-478.17173
PM7_Total_Energy_ev-9909.89527
PM7_Electronic_Energy_ev-148036.35818
PM7_Dipole_Debye1.89608
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.637
PM7_LUMO_Energy_ev0.927
PM7_COSMO_Area_square_ang870.27
PM7_COSMO_Volue_cubic_ang1298.56
PM7_Electron_Affinity_ev-0.927
PM7_Ionization_Energy_ev9.637
PM7_Energy_Gap_ev10.564
PM7_Global_Hardness_ev5.282
PM7_Global_Softness_ev0.18932222642938282
PM7_Chemical_Potential_ev-4.355
PM7_Electronigativity_ev4.355
PM7_Back_Donation_Energy_ev-1.3205
PM7_Electrophilicity_ev1.7953450397576676
OPENEYE_Name[(2~{S})-2-hexadecanoyloxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] octadecanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,52H,4-15,17-18,20-24,26,28-51H2,1-3H3
InChI_3D1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,52H,4-15,17-18,20-24,26,28-51H2,1-3H3/b19-16-,27-25-/t52-/m1/s1
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DuplicatesChEBI190200
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190200.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190200.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190200.sdf