1-Butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-2,4,5-imidazolidinetrione | C13H15N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OPB7
FormulaC13H15N3O4
IUPAC InChI Key
NGAAHDYSBFEYMA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15N3O4/c1-2-3-7-15-11(18)12(19)16(13(15)20)8-10(17)9-5-4-6-14-9/h4-6,14H,2-3,7-8H2,1H3
IUPAC Name
1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
Common Name1-Butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-2,4,5-imidazolidinetrione
Canonical SMILES (Daylight)
CCCCN1C(=O)C(=O)N(CC(=O)c2[nH]ccc2)C1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323674
ChemSpider ID5686153
ChEMBL ID 1415448
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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:04:16 (hh:mm:ss)

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