C13H16N2O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UE1N
FormulaC13H16N2O3
IUPAC InChI Key
ITILZNCZUHGZDG-NUHJPDEHSA-N
IUPAC InChI
InChI=1S/C13H17N2O3/c1-8-3-11-12(4-9(8)2)15(6-10(17)7-16)13(18)5-14-11/h3-5,10,12,16-17H,6-7H2,1-2H3/t10-,12?/m0/s1
IUPAC Name
1-[(2S)-2,3-dihydroxypropyl]-6,7-dimethylquinoxalin-2-one
Common Name
Canonical SMILES (Daylight)
OC[C@H](CN1C(=O)C=[N]=[C]2=C1C=C(C)C(=C2)C)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299084
ChEMBL ID 3331253
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, 4:16:10 (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