Metronidazole | C6H9N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8HXO
FormulaC6H9N3O3
IUPAC InChI Key
MKIFQJMYPDSUPR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H10N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,6,10H,2-3H2,1H3
IUPAC Name
Common NameMetronidazole
Canonical SMILES (Daylight)
OCCN1C(=[N]=C[C@@H]1N(=O)=O)C
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID1231225
ChemSpider ID4029
ChEMBL ID 137
Clinial Phase (ChEMBL) 4
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:15:40 (hh:mm:ss)

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