CompChem-Database: details for selected entry

ChEBI184296_s0 (99038)

FormulaC50H82NO8P
MW856.17
InChIKeyTTZJZSVMAQEASX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds142
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.99
logP13.1288
PSA118.17
MR255.138
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-370.96039
PM7_Total_Energy_ev-9972.31628
PM7_Electronic_Energy_ev-147298.918
PM7_Dipole_Debye17.18594
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.243
PM7_LUMO_Energy_ev-0.746
PM7_COSMO_Area_square_ang733.09
PM7_COSMO_Volue_cubic_ang1175.46
PM7_Electron_Affinity_ev0.746
PM7_Ionization_Energy_ev8.243
PM7_Energy_Gap_ev7.497
PM7_Global_Hardness_ev3.7485
PM7_Global_Softness_ev0.2667733760170735
PM7_Chemical_Potential_ev-4.4945
PM7_Electronigativity_ev4.4945
PM7_Back_Donation_Energy_ev-0.937125
PM7_Electrophilicity_ev2.694481826063759
OPENEYE_Name[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27,29-32,35,37,48H,6-7,9,11-13,18-19,24,26,28,33-34,36,38-47H2,1-5H3
InChI_3D1S/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27,29-32,35,37,48H,6-7,9,11-13,18-19,24,26,28,33-34,36,38-47H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-/t48-/m1/s1
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DuplicatesChEBI184296_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184296_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184296_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184296_s0.sdf