CompChem-Database: details for selected entry

ChEBI186556_s0 (101072)

FormulaC60H120NO8P
MW1014.58
InChIKeyLPJVWMCZUDKHAK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms191
Number_Heavy_Atoms70
Number_Rings0
Number_Bonds190
Rotat_Bonds61
Unbranched_Chain35
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP22.63
logP19.0458
PSA118.17
MR307.474
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-641.04583
PM7_Total_Energy_ev-11721.55508
PM7_Electronic_Energy_ev-189591.21228
PM7_Dipole_Debye20.95828
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.907
PM7_LUMO_Energy_ev-1.089
PM7_COSMO_Area_square_ang1021.15
PM7_COSMO_Volue_cubic_ang1484.58
PM7_Electron_Affinity_ev1.089
PM7_Ionization_Energy_ev7.907
PM7_Energy_Gap_ev6.818
PM7_Global_Hardness_ev3.409
PM7_Global_Softness_ev0.2933411557641537
PM7_Chemical_Potential_ev-4.498
PM7_Electronigativity_ev4.498
PM7_Back_Donation_Energy_ev-0.85225
PM7_Electrophilicity_ev2.9674397183924905
OPENEYE_Name[(2~{R})-2-hexadecanoyloxy-3-hexatriacontanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C60H120NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-50-52-59(62)66-56-58(57-68-70(64,65)67-55-54-61(3,4)5)69-60(63)53-51-49-47-45-43-40-19-17-15-13-11-9-7-2/h58H,6-57H2,1-5H3
InChI_3D1S/C60H120NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-50-52-59(62)66-56-58(57-68-70(64,65)67-55-54-61(3,4)5)69-60(63)53-51-49-47-45-43-40-19-17-15-13-11-9-7-2/h58H,6-57H2,1-5H3/p+1/t58-/m1/s1
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DuplicatesChEBI186556_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186556_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186556_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186556_s0.sdf