CompChem-Database: details for selected entry

ChEBI184887 (99573)

FormulaC57H86O6
MW867.3
InChIKeyBSOKWTTWQNVYKF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds148
Rotat_Bonds44
Unbranched_Chain17
Chiral_Centers0
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.04
logP16.0811
PSA78.9
MR274.28
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-256.66312
PM7_Total_Energy_ev-9933.33067
PM7_Electronic_Energy_ev-139434.43639
PM7_Dipole_Debye4.89392
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.286
PM7_LUMO_Energy_ev-0.598
PM7_COSMO_Area_square_ang909.66
PM7_COSMO_Volue_cubic_ang1249.59
PM7_Electron_Affinity_ev0.598
PM7_Ionization_Energy_ev8.286
PM7_Energy_Gap_ev7.688
PM7_Global_Hardness_ev3.844
PM7_Global_Softness_ev0.2601456815816857
PM7_Chemical_Potential_ev-4.442
PM7_Electronigativity_ev4.442
PM7_Back_Donation_Energy_ev-0.961
PM7_Electrophilicity_ev2.5665145681581687
OPENEYE_Name[2-[(9~{Z},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(9~{E},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoyl]oxy-propyl] (9~{Z},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoate
SMILESC(=CC=CCC)C=CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=CC=CC=CCC)OC(=O)CCCCCCCC=CC=CC=CC=CCC
Canonical_SMILESCC/C=C/C=C/C=C/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC=CC=CC=CCC)COC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC
InChI1/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-30,54H,4-6,31-53H2,1-3H3
InChI_3D1S/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-30,54H,4-6,31-53H2,1-3H3/b10-7+,11-8+,12-9+,16-13+,17-14+,18-15+,22-19+,23-20+,24-21+,28-25-,29-26+,30-27-/t54-/m1/s1
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DuplicatesChEBI184887
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184887.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184887.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184887.sdf