CompChem-Database: details for selected entry

ChEBI184513 (99219)

FormulaC58H110O5
MW887.5
InChIKeyZOQANVPWQNGFBJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds172
Rotat_Bonds55
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP22.79
logP19.1846
PSA61.83
MR283.627
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-438.93127
PM7_Total_Energy_ev-10091.01279
PM7_Electronic_Energy_ev-135077.67302
PM7_Dipole_Debye1.04967
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.62
PM7_LUMO_Energy_ev1.005
PM7_COSMO_Area_square_ang1044.37
PM7_COSMO_Volue_cubic_ang1344.46
PM7_Electron_Affinity_ev-1.005
PM7_Ionization_Energy_ev9.62
PM7_Energy_Gap_ev10.625
PM7_Global_Hardness_ev5.3125
PM7_Global_Softness_ev0.18823529411764706
PM7_Chemical_Potential_ev-4.3075
PM7_Electronigativity_ev4.3075
PM7_Back_Donation_Energy_ev-1.328125
PM7_Electrophilicity_ev1.7463111764705883
OPENEYE_Name[(1~{R})-1-(octadecoxymethyl)-2-pentadecanoyloxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COCCCCCCCCCCCCCCCCCC
InChI1/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3
InChI_3D1S/C58H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,56H,4-15,17-18,20-24,26,28-55H2,1-3H3/b19-16-,27-25-/t56-/m1/s1
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DuplicatesChEBI184513
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184513.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184513.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184513.sdf