CompChem-Database: details for selected entry

ChEBI184106_s0 (98839)

FormulaC45H72O18
MW901.05
InChIKeyMWTJVBOEJQIILT-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms63
Number_Rings9
Number_Bonds143
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers28
ONatoms18
HB_Donor10
HB_Acceptor10
OpenEye_HB_Donors10
OpenEye_HB_Acceptors18
Lipinski_HB_Donors10
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP0.39
logP-0.4691
PSA276.14
MR218.745
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-804.8408
PM7_Total_Energy_ev-11815.38121
PM7_Electronic_Energy_ev-159616.27343
PM7_Dipole_Debye9.47816
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.064
PM7_LUMO_Energy_ev0.943
PM7_COSMO_Area_square_ang768.94
PM7_COSMO_Volue_cubic_ang1067.29
PM7_Electron_Affinity_ev-0.943
PM7_Ionization_Energy_ev9.064
PM7_Energy_Gap_ev10.007
PM7_Global_Hardness_ev5.0035
PM7_Global_Softness_ev0.199860097931448
PM7_Chemical_Potential_ev-4.0605
PM7_Electronigativity_ev4.0605
PM7_Back_Donation_Energy_ev-1.250875
PM7_Electrophilicity_ev1.647612696112721
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[(1~{S},2~{R},4~{S},5'~{S},6~{R},6'~{R},7~{R},8~{R},9~{S},10~{S},12~{R},13~{S},16~{R})-6',10-dihydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CC(C4(C(C3C1)CC5C4C(C6(O5)CCC(C(O6)O)C)C)C)O)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@H]3C[C@H](O)[C@]3([C@@H]4C[C@H]4[C@@H]3[C@@H](C)[C@@]3(O4)CC[C@@H]([C@@H](O3)O)C)C)C2)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](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C45H72O18/c1-17-9-12-45(63-39(17)55)18(2)29-26(62-45)14-25-23-8-7-21-13-22(10-11-43(21,5)24(23)15-28(47)44(25,29)6)58-42-38(61-41-35(53)33(51)31(49)20(4)57-41)36(54)37(27(16-46)59-42)60-40-34(52)32(50)30(48)19(3)56-40/h7,17-20,22-42,46-55H,8-16H2,1-6H3
InChI_3D1S/C45H72O18/c1-17-9-12-45(63-39(17)55)18(2)29-26(62-45)14-25-23-8-7-21-13-22(10-11-43(21,5)24(23)15-28(47)44(25,29)6)58-42-38(61-41-35(53)33(51)31(49)20(4)57-41)36(54)37(27(16-46)59-42)60-40-34(52)32(50)30(48)19(3)56-40/h7,17-20,22-42,46-55H,8-16H2,1-6H3/t17-,18+,19-,20-,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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DuplicatesChEBI184106_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184106_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184106_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184106_s0.sdf