C11H14NO5Na | 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 Time34 days, 22:59:59 (hh:mm:ss)
Error recordedUnsupported bond length encountered: 0.36nm (NA1-C5). This often indicates there is an error in the submitted structure.

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BO75
FormulaC11H14NO5Na
IUPAC InChI Key
WHISYXFUBSSUKY-WFZUHFMFSA-N
IUPAC InChI
InChI=1S/C11H15NO5.Na/c1-11(2,3)7-6(10(15)16)12-8(14)5(4-13)9(12)17-7;/h5,9,13H,4H2,1-3H3,(H,15,16);/t5-,9-;/m0./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1C(=O)N2[C@H]1OC(=C2C(=O)[O-])C(C)(C)C.[Na+]
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID230850
ChEMBL ID 69067
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

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Topology History

ATB Pipeline Setting

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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.