CompChem-Database: details for selected entry

ChEBI185451 (100081)

FormulaC56H102O6
MW871.42
InChIKeyBKXAFLASIYSQOA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms164
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds163
Rotat_Bonds52
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP20.57
logP17.707
PSA78.9
MR273.739
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-452.52482
PM7_Total_Energy_ev-10031.98168
PM7_Electronic_Energy_ev-145535.62552
PM7_Dipole_Debye3.55237
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.481
PM7_LUMO_Energy_ev0.958
PM7_COSMO_Area_square_ang923.27
PM7_COSMO_Volue_cubic_ang1317.51
PM7_Electron_Affinity_ev-0.958
PM7_Ionization_Energy_ev9.481
PM7_Energy_Gap_ev10.439
PM7_Global_Hardness_ev5.2195
PM7_Global_Softness_ev0.1915892326851231
PM7_Chemical_Potential_ev-4.2615
PM7_Electronigativity_ev4.2615
PM7_Back_Donation_Energy_ev-1.304875
PM7_Electrophilicity_ev1.7396668502730146
OPENEYE_Name[(2~{S})-3-octadecanoyloxy-2-pentadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC
InChI1/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-33-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h25,27,30,32,37,40,53H,4-24,26,28-29,31,33-36,38-39,41-52H2,1-3H3
InChI_3D1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-33-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h25,27,30,32,37,40,53H,4-24,26,28-29,31,33-36,38-39,41-52H2,1-3H3/b27-25-,32-30-,40-37-/t53-/m0/s1
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DuplicatesChEBI185451
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185451.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185451.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185451.sdf