N-(3-Methylphenyl)-2-[(2S)-3-oxo-2-piperazinyl]acetamide | C13H17N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8YHS
FormulaC13H17N3O2
IUPAC InChI Key
CMYNDEUZCVIRCL-NSHDSACASA-N
IUPAC InChI
InChI=1S/C13H17N3O2/c1-9-3-2-4-10(7-9)16-12(17)8-11-13(18)15-6-5-14-11/h2-4,7,11,14H,5-6,8H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
IUPAC Name
N-(3-methylphenyl)-2-[(2S)-3-oxopiperazin-2-yl]acetamide
Common NameN-(3-Methylphenyl)-2-[(2S)-3-oxo-2-piperazinyl]acetamide
Canonical SMILES (Daylight)
O=C1NCCN[C@H]1CC(=O)Nc1cccc(c1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329614
ChemSpider ID654802
ChEMBL ID 1597531
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, 0:34:16 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation