C15H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D17T
FormulaC15H14N2O4
IUPAC InChI Key
NLRQPAAVAARJLS-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C15H14N2O4/c1-7(18)21-11-3-2-8-12-10(19)6-9(17-4-5-17)15(20)14(12)16-13(8)11/h6,11,16H,2-5H2,1H3/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H]1CCc2c1[nH]c1c2C(=O)C=C(C1=O)N1CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID309200
ChEMBL ID 118371
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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, 3:31:47 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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