CompChem-Database: details for selected entry

ChEBI184666_s0 (99363)

FormulaC56H110NO8P
MW956.46
InChIKeyLRKGOZSMKRMHRY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms177
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds176
Rotat_Bonds56
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP19.6
logP17.2614
PSA118.17
MR287.772
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-598.81151
PM7_Total_Energy_ev-11094.0846
PM7_Electronic_Energy_ev-171475.36234
PM7_Dipole_Debye22.05133
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.74
PM7_LUMO_Energy_ev-1.111
PM7_COSMO_Area_square_ang934.25
PM7_COSMO_Volue_cubic_ang1353.54
PM7_Electron_Affinity_ev1.111
PM7_Ionization_Energy_ev7.74
PM7_Energy_Gap_ev6.629
PM7_Global_Hardness_ev3.3145
PM7_Global_Softness_ev0.3017046311660884
PM7_Chemical_Potential_ev-4.4255
PM7_Electronigativity_ev4.4255
PM7_Back_Donation_Energy_ev-0.828625
PM7_Electrophilicity_ev2.9544501810227786
OPENEYE_Name[(2~{R})-3-tetracosanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C56H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,54H,6-20,22,24-53H2,1-5H3
InChI_3D1S/C56H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,54H,6-20,22,24-53H2,1-5H3/p+1/b23-21-/t54-/m1/s1
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DuplicatesChEBI184666_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184666_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184666_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184666_s0.sdf