C12H12N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3PE9
FormulaC12H12N2O4
IUPAC InChI Key
HAFFCGPDLFKWOP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N2O4/c1-2-17-10(15)7-13-12-14-9-6-4-3-5-8(9)11(16)18-12/h3-6,8,13H,2,7H2,1H3
IUPAC Name
ethyl 2-[(4-oxo-3,1-benzoxazin-2-yl)amino]acetate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)CNC1=[N]=[C]2=CC=CC=C2C(=O)O1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID158981
ChEMBL ID 358787
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

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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 15:30:33 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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