CompChem-Database: details for selected entry

ChEBI9039 (4069)

FormulaC45H74O17
MW887.07
InChIKeyBCUDKRWNGQAFLF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms62
Number_Rings9
Number_Bonds144
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers27
ONatoms17
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors9
OpenEye_HB_Acceptors17
Lipinski_HB_Donors9
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP2.76
logP0.294
PSA255.91
MR218.057
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-791.68341
PM7_Total_Energy_ev-11547.89558
PM7_Electronic_Energy_ev-154626.04297
PM7_Dipole_Debye3.09857
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.723
PM7_LUMO_Energy_ev0.394
PM7_COSMO_Area_square_ang766.49
PM7_COSMO_Volue_cubic_ang1073.49
PM7_Electron_Affinity_ev-0.394
PM7_Ionization_Energy_ev9.723
PM7_Energy_Gap_ev10.117
PM7_Global_Hardness_ev5.0585
PM7_Global_Softness_ev0.19768706138183256
PM7_Chemical_Potential_ev-4.6645
PM7_Electronigativity_ev4.6645
PM7_Back_Donation_Energy_ev-1.264625
PM7_Electrophilicity_ev2.150594074330335
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-hydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{R})-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-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-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)C)O)O)O)O)OC9C(C(C(C(O9)CO)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](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3
InChI_3D1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
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DuplicatesChEBI9039
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9039.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9039.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9039.sdf