Baicalin | C21H18O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)41UH
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Common NameBaicalin
Canonical SMILES (Daylight)
Number of atoms50
Net Charge0
Molecule ID569186
Tautomer Group IDNone
ChemSpider ID58507
ChEMBL ID 485818
Visibility Public
Molecule Tags


Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.



Current Processing StateCompleted
Total Processing Time17:06:11 (hh:mm:ss)

Other conformers for this molecule (1-5 of 5)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (5)RMSD Matrix (5)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
569186 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 0.000 Compare with
365731 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 6.221 Compare with
570121 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 12.952 Compare with
570122 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 13.269 Compare with
9557 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 18.469 Compare with
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Similar compounds (1-4 of 4)

Molid > Formula  Iupac  Atoms  Charge  Curation 
9557 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
365731 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
570121 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
570122 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
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