CompChem-Database: details for selected entry

ChEBI178263_s0 (94395)

FormulaC52H84NO8P
MW882.21
InChIKeyXEIXOZPOEUOVNQ-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-356.70272
PM7_Total_Energy_ev-10244.51695
PM7_Electronic_Energy_ev-151664.0811
PM7_Dipole_Debye20.06357
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.831
PM7_LUMO_Energy_ev-1.028
PM7_COSMO_Area_square_ang787.44
PM7_COSMO_Volue_cubic_ang1278.37
PM7_Electron_Affinity_ev1.028
PM7_Ionization_Energy_ev7.831
PM7_Energy_Gap_ev6.803
PM7_Global_Hardness_ev3.4015
PM7_Global_Softness_ev0.29398794649419374
PM7_Chemical_Potential_ev-4.4295
PM7_Electronigativity_ev4.4295
PM7_Back_Donation_Energy_ev-0.850375
PM7_Electrophilicity_ev2.88409087902396
OPENEYE_Name[(2~{R})-2,3-bis[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)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/h14-17,20-23,26-29,32-35,38-41,50H,6-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3
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/h14-17,20-23,26-29,32-35,38-41,50H,6-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-/t50-/m1/s1
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DuplicatesChEBI178263_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178263_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178263_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178263_s0.sdf