CompChem-Database: details for selected entry

ChEBI184559_s0_p7 (99260)

FormulaC50H80NO8P
MW854.16
InChIKeyKKPMRUBDUNIEDA-HMRFDABBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds140
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.79
logP12.172
PSA134.78
MR256.349
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-357.61113
PM7_Total_Energy_ev-9944.80341
PM7_Electronic_Energy_ev-149176.70886
PM7_Dipole_Debye19.72938
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.856
PM7_LUMO_Energy_ev-0.678
PM7_COSMO_Area_square_ang704.1
PM7_COSMO_Volue_cubic_ang1233.25
PM7_Electron_Affinity_ev0.678
PM7_Ionization_Energy_ev7.856
PM7_Energy_Gap_ev7.178
PM7_Global_Hardness_ev3.589
PM7_Global_Softness_ev0.27862914460852606
PM7_Chemical_Potential_ev-4.267
PM7_Electronigativity_ev4.267
PM7_Back_Donation_Energy_ev-0.89725
PM7_Electrophilicity_ev2.5365406798551127
OPENEYE_Name[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-propyl] 2-(methylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH2+]C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](CO[P@](=O)(OCC[NH2+]C)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C50H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,37,39,48,51H,4-5,7,9-11,16-17,22-23,28-29,34-36,38,40-47H2,1-3H3,(H,54,55)/f/h51H
InChI_3D1S/C50H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24-27,30-33,37,39,48,51H,4-5,7,9-11,16-17,22-23,28-29,34-36,38,40-47H2,1-3H3,(H,54,55)/p+1/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,39-37-/t48-/m0/s1
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DuplicatesChEBI184559_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184559_s0_p7.sdf