CompChem-Database: details for selected entry

ChEBI192232_s0 (105884)

FormulaC51H80O21
MW1029.18
InChIKeyUZZVCPOZXWRBFO-WRUFVDESNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms72
Number_Rings8
Number_Bonds159
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers25
ONatoms21
HB_Donor11
HB_Acceptor14
OpenEye_HB_Donors11
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP2.61
logP0.7302
PSA338.35
MR250.12
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-942.33521
PM7_Total_Energy_ev-13546.39691
PM7_Electronic_Energy_ev-207645.52427
PM7_Dipole_Debye7.67008
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.926
PM7_LUMO_Energy_ev0.283
PM7_COSMO_Area_square_ang792.55
PM7_COSMO_Volue_cubic_ang1239.91
PM7_Electron_Affinity_ev-0.283
PM7_Ionization_Energy_ev8.926
PM7_Energy_Gap_ev9.209
PM7_Global_Hardness_ev4.6045
PM7_Global_Softness_ev0.2171788467803236
PM7_Chemical_Potential_ev-4.3215
PM7_Electronigativity_ev4.3215
PM7_Back_Donation_Energy_ev-1.151125
PM7_Electrophilicity_ev2.0279468183298945
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},9~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-9-(2-carboxyacetyl)oxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)C)OC(=O)CC(=O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)C[C@@H]2OC(=O)CC(=O)O)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)/f/h54,64H
InChI_3D1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)/t22-,24+,25-,26+,27-,28+,29-,32-,33-,34-,35-,36+,37-,38-,39+,40-,41-,43+,44+,45-,47+,48-,49+,50+,51+/m0/s1
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DuplicatesChEBI192232_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192232_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192232_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192232_s0.sdf