CompChem-Database: details for selected entry

ChEBI186593_s0 (101109)

FormulaC83H150O17P2
MW1482.04
InChIKeyQPBPWRXHZQOFIP-KYVFNDOFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms252
Number_Heavy_Atoms102
Number_Rings0
Number_Bonds251
Rotat_Bonds85
Unbranched_Chain19
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP25.47
logP24.0067
PSA256.57
MR428.543
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1088.87356
PM7_Total_Energy_ev-17601.19936
PM7_Electronic_Energy_ev-337907.12842
PM7_Dipole_Debye2.40317
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.447
PM7_LUMO_Energy_ev-0.561
PM7_COSMO_Area_square_ang1290.9
PM7_COSMO_Volue_cubic_ang2121.56
PM7_Electron_Affinity_ev0.561
PM7_Ionization_Energy_ev9.447
PM7_Energy_Gap_ev8.886
PM7_Global_Hardness_ev4.443
PM7_Global_Softness_ev0.22507314877335133
PM7_Chemical_Potential_ev-5.004
PM7_Electronigativity_ev5.004
PM7_Back_Donation_Energy_ev-1.11075
PM7_Electrophilicity_ev2.817917623227549
OPENEYE_Name[(2~{R})-3-[[(2~{S})-3-[[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-octadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC)O)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C83H150O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21,25,33-35,37,39-40,42,44,52,56,77-79,84H,5-20,22-24,26-32,36,38,41,43,45-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/f/h89,91H
InChI_3D1S/C83H150O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21,25,33-35,37,39-40,42,44,52,56,77-79,84H,5-20,22-24,26-32,36,38,41,43,45-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,37-33-,39-34-,40-35-,44-42-,56-52-/t77-,78+,79+/m0/s1
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DuplicatesChEBI186593_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186593_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186593_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186593_s0.sdf