(2S,3R)-2-(Hydroxymethyl)-5-oxotetrahydro-3-furanyl1-naphthoate | C16H14O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NJM5
FormulaC16H14O5
IUPAC InChI Key
NDWIPACUSBPXSZ-KGLIPLIRSA-N
IUPAC InChI
InChI=1S/C16H14O5/c17-9-14-13(8-15(18)20-14)21-16(19)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14,17H,8-9H2/t13-,14+/m1/s1
IUPAC Name
Common Name(2S,3R)-2-(Hydroxymethyl)-5-oxotetrahydro-3-furanyl1-naphthoate
Canonical SMILES (Daylight)
OC[C@@H]1OC(=O)C[C@H]1OC(=O)c1c2ccccc2ccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309229
ChemSpider ID23202185
ChEMBL ID 120196
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 Time7 days, 7:07:32 (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.

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