C14H14N2O6 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DES7
FormulaC14H14N2O6
IUPAC InChI Key
LWSCYYYLNOFRGU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N2O6/c1-20-10-4-3-9(7-12(10)21-2)8-15-14(17)11-5-6-13(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17)(H,18,19)
IUPAC Name
N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1cc(CNC(=O)c2ccc(o2)[N+](=O)[O-])ccc1OC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358345
ChEMBL ID 189241
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, 15:12:36 (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