C13H11ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0E2Z
FormulaC13H11ClN2O4
IUPAC InChI Key
HBYNHOMPEYIKAB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12ClN2O4/c1-2-20-10-4-3-7(14)5-8(10)11-15-6-9(13(18)19)12(17)16-11/h3-6,9H,2H2,1H3,(H,16,17)(H,18,19)
IUPAC Name
2-(5-chloro-2-ethoxyphenyl)-4-oxo-3H-pyrimidine-5-carboxylic acid
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1C1=[N]=[CH]=C(C(=O)N1)C(=O)O)Cl
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID195524
ChEMBL ID 3228444
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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