CompChem-Database: details for selected entry

ChEBI188181_s0 (102538)

FormulaC43H82NO8P
MW772.1
InChIKeyKUALEIHSUJVABA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds135
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.11
logP11.9661
PSA118.17
MR224.807
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-500.98072
PM7_Total_Energy_ev-9116.92784
PM7_Electronic_Energy_ev-122397.77889
PM7_Dipole_Debye21.92884
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.868
PM7_LUMO_Energy_ev-1.136
PM7_COSMO_Area_square_ang758.47
PM7_COSMO_Volue_cubic_ang1099.8
PM7_Electron_Affinity_ev1.136
PM7_Ionization_Energy_ev7.868
PM7_Energy_Gap_ev6.732
PM7_Global_Hardness_ev3.366
PM7_Global_Softness_ev0.29708853238265004
PM7_Chemical_Potential_ev-4.502
PM7_Electronigativity_ev4.502
PM7_Back_Donation_Energy_ev-0.8415
PM7_Electrophilicity_ev3.0106957813428403
OPENEYE_Name[(2~{R})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCC/C=CCCCCCC
InChI1/C43H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,21-22,41H,6-16,18,20,23-40H2,1-5H3
InChI_3D1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,21-22,41H,6-16,18,20,23-40H2,1-5H3/p+1/b19-17-,22-21-/t41-/m1/s1
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DuplicatesChEBI188181_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188181_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188181_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188181_s0.sdf