CompChem-Database: details for selected entry

ChEBI188273_s0 (102624)

FormulaC48H78NO8P
MW828.12
InChIKeyJYWXVFXGOBTFQZ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds136
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10
logP12.3486
PSA118.17
MR245.524
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-356.40283
PM7_Total_Energy_ev-9672.41241
PM7_Electronic_Energy_ev-133986.62596
PM7_Dipole_Debye15.07602
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.163
PM7_LUMO_Energy_ev-0.678
PM7_COSMO_Area_square_ang762.05
PM7_COSMO_Volue_cubic_ang1160.14
PM7_Electron_Affinity_ev0.678
PM7_Ionization_Energy_ev8.163
PM7_Energy_Gap_ev7.485
PM7_Global_Hardness_ev3.7425
PM7_Global_Softness_ev0.26720106880427524
PM7_Chemical_Potential_ev-4.4205
PM7_Electronigativity_ev4.4205
PM7_Back_Donation_Energy_ev-0.935625
PM7_Electrophilicity_ev2.6106640280561124
OPENEYE_Name[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-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=CCCCC(=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)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,46H,6-7,9,11-13,18-19,24-25,30-31,36-45H2,1-5H3
InChI_3D1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,46H,6-7,9,11-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1
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DuplicatesChEBI188273_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188273_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188273_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188273_s0.sdf