CompChem-Database: details for selected entry

ChEBI190179_s0 (104269)

FormulaC48H80NO8P
MW830.14
InChIKeyJZRVOSBBLOOKKL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds138
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
XLogP10.66
logP12.5726
PSA118.17
MR245.998
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-384.57353
PM7_Total_Energy_ev-9700.2665
PM7_Electronic_Energy_ev-140009.64911
PM7_Dipole_Debye19.77832
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.122
PM7_LUMO_Energy_ev-0.636
PM7_COSMO_Area_square_ang722.05
PM7_COSMO_Volue_cubic_ang1197.15
PM7_Electron_Affinity_ev0.636
PM7_Ionization_Energy_ev8.122
PM7_Energy_Gap_ev7.486
PM7_Global_Hardness_ev3.743
PM7_Global_Softness_ev0.2671653753673524
PM7_Chemical_Potential_ev-4.379
PM7_Electronigativity_ev4.379
PM7_Back_Donation_Energy_ev-0.93575
PM7_Electrophilicity_ev2.5615336628372964
OPENEYE_Name[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCC(=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/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30-31,33,46H,6-7,9,11-13,18-19,23,27,29,32,34-45H2,1-5H3
InChI_3D1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,28,30-31,33,46H,6-7,9,11-13,18-19,23,27,29,32,34-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-/t46-/m1/s1
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DuplicatesChEBI190179_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190179_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190179_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190179_s0.sdf