CompChem-Database: details for selected entry

ChEBI192747 (106299)

FormulaC45H78O27
MW1051.09
InChIKeyBKNPXCWUCCGXQJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms150
Number_Heavy_Atoms72
Number_Rings6
Number_Bonds155
Rotat_Bonds28
Unbranched_Chain2
Chiral_Centers31
ONatoms27
HB_Donor8
HB_Acceptor9
OpenEye_HB_Donors8
OpenEye_HB_Acceptors27
Lipinski_HB_Donors8
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-0.31
logP-4.4261
PSA345.05
MR234.769
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1101.78612
PM7_Total_Energy_ev-14549.91258
PM7_Electronic_Energy_ev-196884.1975
PM7_Dipole_Debye14.73722
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.788
PM7_LUMO_Energy_ev0.416
PM7_COSMO_Area_square_ang938.05
PM7_COSMO_Volue_cubic_ang1217.64
PM7_Electron_Affinity_ev-0.416
PM7_Ionization_Energy_ev9.788
PM7_Energy_Gap_ev10.204
PM7_Global_Hardness_ev5.102
PM7_Global_Softness_ev0.1960015680125441
PM7_Chemical_Potential_ev-4.686
PM7_Electronigativity_ev4.686
PM7_Back_Donation_Energy_ev-1.2755
PM7_Electrophilicity_ev2.1519596236769893
OPENEYE_Name(2~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{S})-5-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-propanal
SMILESC(=O)C(CO)OC1C(C(C(C(O1)C)OC2C(C(C(C(O2)C)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)C)O)OC)O)OC)O)OC)O)OC)O)OC)O)OC)O
Canonical_SMILESOC[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC)O)C=O
InChI1/C45H78O27/c1-15-22(48)34(55-7)23(49)41(61-15)68-30-17(3)63-43(25(51)36(30)57-9)70-32-19(5)65-45(27(53)38(32)59-11)72-33-20(6)66-44(28(54)39(33)60-12)71-31-18(4)64-42(26(52)37(31)58-10)69-29-16(2)62-40(24(50)35(29)56-8)67-21(13-46)14-47/h13,15-45,47-54H,14H2,1-12H3
InChI_3D1S/C45H78O27/c1-15-22(48)34(55-7)23(49)41(61-15)68-30-17(3)63-43(25(51)36(30)57-9)70-32-19(5)65-45(27(53)38(32)59-11)72-33-20(6)66-44(28(54)39(33)60-12)71-31-18(4)64-42(26(52)37(31)58-10)69-29-16(2)62-40(24(50)35(29)56-8)67-21(13-46)14-47/h13,15-45,47-54H,14H2,1-12H3/t15-,16-,17-,18-,19-,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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DuplicatesChEBI192747
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192747.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192747.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192747.sdf