Baicalin | C21H17O11 | MD Topology | NMR | X-Ray

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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.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing Time15:44:21 (hh:mm:ss)
Error recordedB3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O3RL
FormulaC21H17O11
IUPAC InChI Key
IKIIZLYTISPENI-ZFORQUDYSA-N
IUPAC InChI
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
IUPAC Name
(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)
OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms49
Net Charge-1
Forcefieldmultiple
Molecule ID102426
Tautomer Group IDNone
ChemSpider ID58507
ChEMBL ID 485818
Visibility Public
Molecule Tags

Format

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

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Similar compounds (1-8 of 8)

Molid  Formula  Iupac  Atoms  Charge  Curation 
570121 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
9557 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
570122 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
569186 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
365731 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
479187 C21H17O11 (2S,3S,4S,5R,6S)-6-( ... 49 0 Error
365728 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 -1 Error
365727 C21H17O11 (2S,3S,4S,5R,6S)-6-( ... 49 -1 Error
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4] Column Lengths: [3, 3, 3, 3] Column Lengths: [3, 3, 3]