N-Ethyl-N-(3-hydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)propanamide | C15H15NO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1WDC
FormulaC15H15NO4
IUPAC InChI Key
XRYIHYRFQLWYSS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15NO4/c1-3-11(17)16(4-2)12-13(18)9-7-5-6-8-10(9)14(19)15(12)20/h5-8,20H,3-4H2,1-2H3
IUPAC Name
Common NameN-Ethyl-N-(3-hydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)propanamide
Canonical SMILES (Daylight)
CCN(C(=O)CC)C1=C(O)C(=O)c2c(C1=O)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320479
ChemSpider ID20075763
ChEMBL ID 1310030
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 Time9:56:34 (hh:mm:ss)

Similar compounds (1-1 of 1)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
320480 C15H14NO4 - 34 -1 ATB
Previous Page Next Page

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.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation