CompChem-Database: details for selected entry

ChEBI185228_s0_p7 (99883)

FormulaC52H101NO10P
MW931.34
InChIKeyZBWPBTOSXKZGAM-KCFFDIQVNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms167
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds166
Rotat_Bonds56
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP15.89
logP14.6941
PSA183.11
MR272.38
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-773.39006
PM7_Total_Energy_ev-11076.54836
PM7_Electronic_Energy_ev-156062.05693
PM7_Dipole_Debye39.7751
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.201
PM7_LUMO_Energy_ev2.718
PM7_COSMO_Area_square_ang937.32
PM7_COSMO_Volue_cubic_ang1340.56
PM7_Electron_Affinity_ev-2.718
PM7_Ionization_Energy_ev6.201
PM7_Energy_Gap_ev8.919
PM7_Global_Hardness_ev4.4595
PM7_Global_Softness_ev0.22424038569346338
PM7_Chemical_Potential_ev-1.7415
PM7_Electronigativity_ev1.7415
PM7_Back_Donation_Energy_ev-1.114875
PM7_Electrophilicity_ev0.3400406155398587
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-docosanoyloxy-2-tetracosanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C52H102NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)63-48(46-61-64(58,59)62-47-49(53)52(56)57)45-60-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h48-49H,3-47,53H2,1-2H3,(H,56,57)(H,58,59)/p-1/fC52H101NO10P/h53H/q-1
InChI_3D1S/C52H102NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)63-48(46-61-64(58,59)62-47-49(53)52(56)57)45-60-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h48-49H,3-47,53H2,1-2H3,(H,56,57)(H,58,59)/p+1/t48-,49+/m1/s1
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DuplicatesChEBI185228_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185228_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185228_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185228_s0_p7.sdf