CompChem-Database: details for selected entry

ChEBI185463 (100092)

FormulaC61H112O5
MW925.55
InChIKeyFCSMYJQXGWBEFO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds177
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP22.96
logP19.9069
PSA61.83
MR297.1
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-410.33059
PM7_Total_Energy_ev-10485.36089
PM7_Electronic_Energy_ev-152380.81211
PM7_Dipole_Debye1.30886
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.523
PM7_LUMO_Energy_ev0.848
PM7_COSMO_Area_square_ang1015.5
PM7_COSMO_Volue_cubic_ang1439.82
PM7_Electron_Affinity_ev-0.848
PM7_Ionization_Energy_ev9.523
PM7_Energy_Gap_ev10.371
PM7_Global_Hardness_ev5.1855
PM7_Global_Softness_ev0.19284543438434096
PM7_Chemical_Potential_ev-4.3375
PM7_Electronigativity_ev4.3375
PM7_Back_Donation_Energy_ev-1.296375
PM7_Electrophilicity_ev1.8140879616237586
OPENEYE_Name[(2~{S})-3-octadecanoyloxy-2-octadecoxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C61H112O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,25,28,31-32,37,40,59H,4-15,17-18,20-24,26-27,29-30,33-36,38-39,41-58H2,1-3H3
InChI_3D1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,25,28,31-32,37,40,59H,4-15,17-18,20-24,26-27,29-30,33-36,38-39,41-58H2,1-3H3/b19-16-,28-25-,32-31-,40-37-/t59-/m0/s1
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DuplicatesChEBI185463
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185463.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185463.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185463.sdf