C13H13N5O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7R3O
FormulaC13H13N5O3S
IUPAC InChI Key
KRFHYEOHXVISKJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H14N5O3S/c19-12(11-6-10(8-14-11)18(20)21)16-17-13(22)15-7-9-4-2-1-3-5-9/h1-6,8,14H,7H2,(H,16,19)(H,20,21)(H2,15,17,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S=C(NCc1ccccc1)NNC(=O)c1[nH]cc(c1)[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344755
ChEMBL ID 3310576
Visibility Public
Molecule Tags

Format

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, 0:56:03 (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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