CompChem-Database: details for selected entry

ChEBI178259_s0 (94391)

FormulaC52H84NO8P
MW882.21
InChIKeyXAFPNZQFSGKDDB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds146
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.33
logP13.685
PSA118.17
MR264.278
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-367.29166
PM7_Total_Energy_ev-10244.84675
PM7_Electronic_Energy_ev-156090.12006
PM7_Dipole_Debye15.86698
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.178
PM7_LUMO_Energy_ev-0.645
PM7_COSMO_Area_square_ang736.64
PM7_COSMO_Volue_cubic_ang1274.15
PM7_Electron_Affinity_ev0.645
PM7_Ionization_Energy_ev8.178
PM7_Energy_Gap_ev7.533
PM7_Global_Hardness_ev3.7665
PM7_Global_Softness_ev0.265498473383778
PM7_Chemical_Potential_ev-4.4115
PM7_Electronigativity_ev4.4115
PM7_Back_Donation_Energy_ev-0.941625
PM7_Electrophilicity_ev2.583477001194743
OPENEYE_Name[(2~{R})-2,3-bis[[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,50H,6-7,12-13,18-19,24-25,30-31,36-49H2,1-5H3
InChI_3D1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,50H,6-7,12-13,18-19,24-25,30-31,36-49H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t50-/m1/s1
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DuplicatesChEBI178259_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178259_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178259_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178259_s0.sdf