CompChem-Database: details for selected entry

ChEBI9596 (4381)

FormulaC56H92O27
MW1197.33
InChIKeyQERHBVOJJKVACB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms175
Number_Heavy_Atoms83
Number_Rings11
Number_Bonds185
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers36
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors27
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-0.58
logP-4.4461
PSA414.21
MR278.017
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1207.76517
PM7_Total_Energy_ev-16093.78169
PM7_Electronic_Energy_ev-245674.27581
PM7_Dipole_Debye7.59073
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.706
PM7_LUMO_Energy_ev0.477
PM7_COSMO_Area_square_ang965.49
PM7_COSMO_Volue_cubic_ang1383.87
PM7_Electron_Affinity_ev-0.477
PM7_Ionization_Energy_ev9.706
PM7_Energy_Gap_ev10.183
PM7_Global_Hardness_ev5.0915
PM7_Global_Softness_ev0.1964057743297653
PM7_Chemical_Potential_ev-4.6145
PM7_Electronigativity_ev4.6145
PM7_Back_Donation_Energy_ev-1.272875
PM7_Electrophilicity_ev2.0910940047137387
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI1/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3
InChI_3D1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1
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DuplicatesChEBI9596
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9596.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9596.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9596.sdf