CompChem-Database: details for selected entry

ChEBI34638 (11133)

FormulaC57H82O26
MW1183.26
InChIKeyZYVSOIYQKUDENJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms83
Number_Rings8
Number_Bonds172
Rotat_Bonds28
Unbranched_Chain2
Chiral_Centers25
ONatoms26
HB_Donor8
HB_Acceptor12
OpenEye_HB_Donors8
OpenEye_HB_Acceptors21
Lipinski_HB_Donors8
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP1.71
logP1.5464
PSA359.34
MR285.536
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1107.78614
PM7_Total_Energy_ev-15786.90965
PM7_Electronic_Energy_ev-216073.29031
PM7_Dipole_Debye5.3958
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.474
PM7_LUMO_Energy_ev-0.965
PM7_COSMO_Area_square_ang1070.76
PM7_COSMO_Volue_cubic_ang1396.03
PM7_Electron_Affinity_ev0.965
PM7_Ionization_Energy_ev8.474
PM7_Energy_Gap_ev7.509
PM7_Global_Hardness_ev3.7545
PM7_Global_Softness_ev0.26634705020641897
PM7_Chemical_Potential_ev-4.7195
PM7_Electronigativity_ev4.7195
PM7_Back_Donation_Energy_ev-0.938625
PM7_Electrophilicity_ev2.9662645159142365
OPENEYE_Name[(2~{R},3~{S},4~{R},6~{S})-6-[[(6~{S},7~{S})-6-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{S},4~{S},5~{S},6~{S})-5-acetoxy-4-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[(1~{S},3~{S},4~{R})-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6~{H}-anthracen-2-yl]oxy]-4-[(2~{R},4~{R},5~{R},6~{R})-4-hydroxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILESc1c2cc(c(c(c2c(c3c1CC(C(C3=O)OC4CC(C(C(O4)C)O)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)OC(=O)C)(C)O)C(C(=O)C(C(C)O)O)OC)O)O)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC)O
Canonical_SMILESCO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H]([C@H](O5)C)OC)[C@H]([C@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@@H](C)[C@@H]([C@@](C3)(C)O)OC(=O)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O
InChI1/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3
InChI_3D1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1
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DuplicatesChEBI34638
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34638.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34638.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34638.sdf