C14H11N5O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P19R
FormulaC14H11N5O4S
IUPAC InChI Key
HJNDBTLQPSTZAW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N5O4S/c20-12(7-24-13-4-2-9(6-15-13)19(22)23)16-8-1-3-10-11(5-8)18-14(21)17-10/h1-6,17,21H,7H2,(H,16,20)(H,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=CC=C2[C](=C1)=[N]=C(N2)O)CS[C]1=CC=C(C=[N]=1)[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320232
ChEMBL ID 1302812
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 Time16:23:36 (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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