CompChem-Database: details for selected entry

ChEBI184136_s0 (98859)

FormulaC50H80NO8P
MW854.16
InChIKeyGILJCAGAMFVHNE-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds140
Rotat_Bonds41
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.34
logP12.9048
PSA118.17
MR254.664
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-345.62053
PM7_Total_Energy_ev-9944.54893
PM7_Electronic_Energy_ev-144681.15889
PM7_Dipole_Debye17.07825
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.277
PM7_LUMO_Energy_ev-0.766
PM7_COSMO_Area_square_ang739.64
PM7_COSMO_Volue_cubic_ang1218.59
PM7_Electron_Affinity_ev0.766
PM7_Ionization_Energy_ev8.277
PM7_Energy_Gap_ev7.511
PM7_Global_Hardness_ev3.7555
PM7_Global_Softness_ev0.26627612834509384
PM7_Chemical_Potential_ev-4.5215
PM7_Electronigativity_ev4.5215
PM7_Back_Donation_Energy_ev-0.938875
PM7_Electrophilicity_ev2.721869557981627
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)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[N+](C)(C)C)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-8,10,12-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3
InChI_3D1S/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,25,27-28,30-31,33-34,36-37,39,48H,6-8,10,12-13,18-19,24,26,29,32,35,38,40-47H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-,39-37-/t48-/m1/s1
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DuplicatesChEBI184136_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184136_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184136_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184136_s0.sdf