CompChem-Database: details for selected entry

ChEBI189612_s0_p0 (103808)

FormulaC85H138O17P2
MW1493.96
InChIKeyURZIYRIMSQBTBG-SUZHWGCMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms242
Number_Heavy_Atoms104
Number_Rings0
Number_Bonds241
Rotat_Bonds79
Unbranched_Chain21
Chiral_Centers2
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP20.82
logP22.9949
PSA256.57
MR434.365
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-907.67796
PM7_Total_Energy_ev-17679.57672
PM7_Electronic_Energy_ev-348378.66948
PM7_Dipole_Debye7.48296
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.229
PM7_LUMO_Energy_ev-0.879
PM7_COSMO_Area_square_ang1217.07
PM7_COSMO_Volue_cubic_ang2128.71
PM7_Electron_Affinity_ev0.879
PM7_Ionization_Energy_ev9.229
PM7_Energy_Gap_ev8.35
PM7_Global_Hardness_ev4.175
PM7_Global_Softness_ev0.23952095808383234
PM7_Chemical_Potential_ev-5.054
PM7_Electronigativity_ev5.054
PM7_Back_Donation_Energy_ev-1.04375
PM7_Electrophilicity_ev3.059031856287425
OPENEYE_Name[(1~{R})-1-[[[3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-hexadec-9-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)O
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCC/C=CCCCCCC)O)O)O
InChI1/C85H138O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-28,31-36,39-42,47-48,51-52,59-60,63-64,79-81,86H,5-8,11-12,15-20,23-24,29-30,37-38,43-46,49-50,53-58,61-62,65-78H2,1-4H3,(H,91,92)(H,93,94)/f/h91,93H
InChI_3D1S/C85H138O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-28,31-36,39-42,47-48,51-52,59-60,63-64,79-81,86H,5-8,11-12,15-20,23-24,29-30,37-38,43-46,49-50,53-58,61-62,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,25-21-,26-22-,31-27-,32-28-,35-33-,36-34-,41-39-,42-40-,51-47-,52-48-,63-59-,64-60-/t80-,81-/m1/s1
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DuplicatesChEBI189612_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189612_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189612_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189612_s0_p0.sdf