2-[(Isopropylcarbamoyl)amino]-2-oxoethylisonicotinate1-oxide | C12H15N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)72H6
FormulaC12H15N3O5
IUPAC InChI Key
XKCOGBXTAAMQSL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15N3O5/c1-8(2)13-12(18)14-10(16)7-20-11(17)9-3-5-15(19)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,14,16,18)
IUPAC Name
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
Common Name2-[(Isopropylcarbamoyl)amino]-2-oxoethylisonicotinate1-oxide
Canonical SMILES (Daylight)
CC(NC(=O)NC(=O)COC(=O)c1cc[n+](cc1)[O-])C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326358
ChemSpider ID1786880
ChEMBL ID 1494424
Visibility Public
Molecule Tags

Force Field Parameters

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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Topology History

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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 16:58:15 (hh:mm:ss)

ATB Pipeline Setting

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