CompChem-Database: details for selected entry

ChEBI190201_s0_t1 (104294)

FormulaC53H80NO8P
MW890.19
InChIKeyGOCWDOLRXOLASI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds143
Rotat_Bonds41
Unbranched_Chain22
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.81
logP13.4031
PSA118.17
MR267.663
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-292.9939
PM7_Total_Energy_ev-10311.66571
PM7_Electronic_Energy_ev-149731.05718
PM7_Dipole_Debye16.6716
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.342
PM7_LUMO_Energy_ev-0.771
PM7_COSMO_Area_square_ang808.92
PM7_COSMO_Volue_cubic_ang1288.43
PM7_Electron_Affinity_ev0.771
PM7_Ionization_Energy_ev8.342
PM7_Energy_Gap_ev7.571
PM7_Global_Hardness_ev3.7855
PM7_Global_Softness_ev0.2641658961828028
PM7_Chemical_Potential_ev-4.5565
PM7_Electronigativity_ev4.5565
PM7_Back_Donation_Energy_ev-0.946375
PM7_Electrophilicity_ev2.7422655197464008
OPENEYE_Name[(2~{R})-2-[(2~{E},6~{E},9~{E},12~{E},15~{E},18~{E})-docosa-2,6,9,12,15,18-hexaenoyl]oxy-3-[(2~{E},6~{E},9~{E},12~{E},15~{E},18~{E},21~{E})-tricosa-2,6,9,12,15,18,21-heptaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCC=CCC=CCC=CCCC=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CCCC=CCC=CCC=CCC=CCC=CCCC)C
Canonical_SMILESCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC/C=C/C(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)/C=C/CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C
InChI1/C53H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54(3,4)5)62-53(56)46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h6,8,11-14,17-20,23-26,29-32,35-38,43-46,51H,7,9-10,15-16,21-22,27-28,33-34,39-42,47-50H2,1-5H3
InChI_3D1S/C53H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54(3,4)5)62-53(56)46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h6,8,11-14,17-20,23-26,29-32,35-38,43-46,51H,7,9-10,15-16,21-22,27-28,33-34,39-42,47-50H2,1-5H3/p+1/b8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+,45-43+,46-44+/t51-/m1/s1
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DuplicatesChEBI190201_s0_t1
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190201_s0_t1.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190201_s0_t1.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190201_s0_t1.sdf