CompChem-Database: details for selected entry

ChEBI186587_s0_p7 (101103)

FormulaC83H146O17P2
MW1478
InChIKeyUBGYVOJAJFOLGP-YCAIFGMQNA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms250
Number_Heavy_Atoms102
Number_Rings0
Number_Bonds249
Rotat_Bonds84
Unbranched_Chain19
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors1
OpenEye_HB_Acceptors9
Lipinski_HB_Donors1
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP23.49
logP23.7827
PSA256.57
MR428.069
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1131.26345
PM7_Total_Energy_ev-17549.95349
PM7_Electronic_Energy_ev-339499.40579
PM7_Dipole_Debye30.37349
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-3.71
PM7_LUMO_Energy_ev3.522
PM7_COSMO_Area_square_ang1252.92
PM7_COSMO_Volue_cubic_ang2165.12
PM7_Electron_Affinity_ev-3.522
PM7_Ionization_Energy_ev3.71
PM7_Energy_Gap_ev7.232
PM7_Global_Hardness_ev3.616
PM7_Global_Softness_ev0.27654867256637167
PM7_Chemical_Potential_ev-0.094
PM7_Electronigativity_ev0.094
PM7_Back_Donation_Energy_ev-0.904
PM7_Electrophilicity_ev0.0012217920353982301
OPENEYE_Name[(2~{S})-2-hydroxy-3-[[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propyl] [(2~{R})-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxy-propyl] phosphate
SMILESC(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-35,37,39-40,42,46,54,58,77-79,84H,5-20,23-24,27-32,36,38,41,43-45,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/p-2/fC83H146O17P2/q-2
InChI_3D1S/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-35,37,39-40,42,46,54,58,77-79,84H,5-20,23-24,27-32,36,38,41,43-45,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,37-33-,39-34-,40-35-,46-42-,58-54-/t77-,78+,79+/m0/s1
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DuplicatesChEBI186587_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186587_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186587_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186587_s0_p7.sdf