N-{4-[(2R,3S)-3-Nitro-6-oxo-2-piperidinyl]phenylacetamide | C13H15N3O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BUJI
FormulaC13H15N3O4
IUPAC InChI Key
PHQWJMBKBMPLIH-WCQYABFASA-N
IUPAC InChI
InChI=1S/C13H15N3O4/c1-8(17)14-10-4-2-9(3-5-10)13-11(16(19)20)6-7-12(18)15-13/h2-5,11,13H,6-7H2,1H3,(H,14,17)(H,15,18)/t11-,13+/m0/s1
IUPAC Name
N-[4-[(2R,3S)-3-nitro-6-oxopiperidin-2-yl]phenyl]acetamide
Common NameN-{4-[(2R,3S)-3-Nitro-6-oxo-2-piperidinyl]phenylacetamide
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)[C@H]1NC(=O)CC[C@@H]1N(=O)=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID334247
ChemSpider ID5299452
ChEMBL ID 1902836
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 10:10:41 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use