CompChem-Database: details for selected entry

ChEBI184329_s0_p7 (99067)

FormulaC54H105NO10P
MW959.4
InChIKeyGDLSXMZKHAENOB-PUHHVSBINA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms173
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds172
Rotat_Bonds58
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP16.87
logP15.4743
PSA183.11
MR281.994
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-783.84718
PM7_Total_Energy_ev-11375.91903
PM7_Electronic_Energy_ev-177083.42513
PM7_Dipole_Debye34.10133
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.16
PM7_LUMO_Energy_ev2.559
PM7_COSMO_Area_square_ang852.44
PM7_COSMO_Volue_cubic_ang1427.42
PM7_Electron_Affinity_ev-2.559
PM7_Ionization_Energy_ev6.16
PM7_Energy_Gap_ev8.719
PM7_Global_Hardness_ev4.3595
PM7_Global_Softness_ev0.22938410368161485
PM7_Chemical_Potential_ev-1.8005
PM7_Electronigativity_ev1.8005
PM7_Back_Donation_Energy_ev-1.089875
PM7_Electrophilicity_ev0.3718087223305425
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-di(tetracosanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/p-1/fC54H105NO10P/h55H/q-1
InChI_3D1S/C54H106NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-49,55H2,1-2H3,(H,58,59)(H,60,61)/p+1/t50-,51+/m1/s1
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DuplicatesChEBI184329_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184329_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184329_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184329_s0_p7.sdf