CompChem-Database: details for selected entry

ChEBI186563 (101079)

FormulaC59H106O6
MW911.48
InChIKeyCIRJQIDEADRSMG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms171
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds170
Rotat_Bonds54
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP21.4
logP18.6533
PSA78.9
MR287.686
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-447.75423
PM7_Total_Energy_ev-10454.04904
PM7_Electronic_Energy_ev-163727.38895
PM7_Dipole_Debye3.85794
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.598
PM7_LUMO_Energy_ev0.852
PM7_COSMO_Area_square_ang918.55
PM7_COSMO_Volue_cubic_ang1384.92
PM7_Electron_Affinity_ev-0.852
PM7_Ionization_Energy_ev9.598
PM7_Energy_Gap_ev10.45
PM7_Global_Hardness_ev5.225
PM7_Global_Softness_ev0.19138755980861244
PM7_Chemical_Potential_ev-4.373
PM7_Electronigativity_ev4.373
PM7_Back_Donation_Energy_ev-1.30625
PM7_Electrophilicity_ev1.8299644976076554
OPENEYE_Name[(2~{R})-2,3-di(octadecanoyloxy)propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C59H106O6/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/h16,19,25,28,32,34,40,43,56H,4-15,17-18,20-24,26-27,29-31,33,35-39,41-42,44-55H2,1-3H3
InChI_3D1S/C59H106O6/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/h16,19,25,28,32,34,40,43,56H,4-15,17-18,20-24,26-27,29-31,33,35-39,41-42,44-55H2,1-3H3/b19-16-,28-25-,34-32-,43-40-/t56-/m1/s1
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DuplicatesChEBI186563
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186563.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186563.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186563.sdf