CompChem-Database: details for selected entry

ChEBI184346 (99082)

FormulaC59H96O6
MW901.4
InChIKeyHNCZROXFYKAXOH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds160
Rotat_Bonds49
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.32
logP17.5333
PSA78.9
MR285.316
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-328.38505
PM7_Total_Energy_ev-10315.22488
PM7_Electronic_Energy_ev-168699.18794
PM7_Dipole_Debye2.86477
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.342
PM7_LUMO_Energy_ev0.741
PM7_COSMO_Area_square_ang799.84
PM7_COSMO_Volue_cubic_ang1361.13
PM7_Electron_Affinity_ev-0.741
PM7_Ionization_Energy_ev9.342
PM7_Energy_Gap_ev10.083
PM7_Global_Hardness_ev5.0415
PM7_Global_Softness_ev0.19835366458395318
PM7_Chemical_Potential_ev-4.3005
PM7_Electronigativity_ev4.3005
PM7_Back_Donation_Energy_ev-1.260375
PM7_Electrophilicity_ev1.8342061142517108
OPENEYE_Name[(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C59H96O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-21,25-28,30-32,34,38,40-41,43,56H,4-15,22-24,29,33,35-37,39,42,44-55H2,1-3H3
InChI_3D1S/C59H96O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-21,25-28,30-32,34,38,40-41,43,56H,4-15,22-24,29,33,35-37,39,42,44-55H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,41-38-,43-40-/t56-/m1/s1
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DuplicatesChEBI184346
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184346.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184346.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184346.sdf