C13H13N3O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5YSG
FormulaC13H13N3O6
IUPAC InChI Key
RDCJADFODNFWDX-AATRIKPKSA-N
IUPAC InChI
InChI=1S/C13H13N3O6/c1-7-8(12(20)15-13(21)14-7)5-6-11(19)22-16-9(17)3-2-4-10(16)18/h5-6,20-21H,2-4H2,1H3/b6-5+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(ON1C(=O)CCCC1=O)/C=C/C1=[C](=[N]=[C](=[N]=C1C)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303833
ChEMBL ID 14031
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 Time1 day, 16:00:42 (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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