CompChem-Database: details for selected entry

ChEBI192877_s0 (106382)

FormulaC45H74O17
MW887.07
InChIKeyGVSGITAPQDRRJB-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
XLogP3.1
logP0.294
PSA255.91
MR218.057
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-774.20182
PM7_Total_Energy_ev-11547.28198
PM7_Electronic_Energy_ev-158875.62612
PM7_Dipole_Debye4.51069
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.494
PM7_LUMO_Energy_ev1.096
PM7_COSMO_Area_square_ang747.98
PM7_COSMO_Volue_cubic_ang1057.19
PM7_Electron_Affinity_ev-1.096
PM7_Ionization_Energy_ev9.494
PM7_Energy_Gap_ev10.59
PM7_Global_Hardness_ev5.295
PM7_Global_Softness_ev0.18885741265344666
PM7_Chemical_Potential_ev-4.199
PM7_Electronigativity_ev4.199
PM7_Back_Donation_Energy_ev-1.32375
PM7_Electrophilicity_ev1.6649292728989613
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3-hydroxy-2-(hydroxymethyl)-6-[(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},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~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-4-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)O)OC8C(C(C(C(O8)C)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)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)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(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)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(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)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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DuplicatesChEBI192877_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192877_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192877_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192877_s0.sdf