CompChem-Database: details for selected entry

ChEBI189849_s0 (103976)

FormulaC43H78NO8P
MW768.06
InChIKeyOUZIZLCUHUZKOQ-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds131
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.15
logP10.3465
PSA122.61
MR225.638
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-465.84682
PM7_Total_Energy_ev-9062.12273
PM7_Electronic_Energy_ev-111147.29738
PM7_Dipole_Debye12.3621
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.925
PM7_LUMO_Energy_ev0.349
PM7_COSMO_Area_square_ang803.63
PM7_COSMO_Volue_cubic_ang1092.75
PM7_Electron_Affinity_ev-0.349
PM7_Ionization_Energy_ev8.925
PM7_Energy_Gap_ev9.274
PM7_Global_Hardness_ev4.637
PM7_Global_Softness_ev0.21565667457407806
PM7_Chemical_Potential_ev-4.288
PM7_Electronigativity_ev4.288
PM7_Back_Donation_Energy_ev-1.15925
PM7_Electrophilicity_ev1.9826335993098987
OPENEYE_Name[(2~{R})-2,3-bis[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy]propyl] 2-(dimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH+](C)C)O
InChI1/C43H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,47,48)/f/h44H
InChI_3D1S/C43H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,47,48)/p+1/b15-13-,16-14-,21-19-,22-20-/t41-/m1/s1
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DuplicatesChEBI189849_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189849_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189849_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189849_s0.sdf