C6H4N6O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ENE1
FormulaC6H4N6O8
IUPAC InChI Key
AVTVAJHPJUFZPZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H4N6O8/c13-11(14)17-1-3-7-5(9-19-3)6-8-4(20-10-6)2-18-12(15)16/h1-2H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=N(=O)OCC1=[N]=[C](=NO1)[C]1=NOC(=[N]=1)CON(=O)=O
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID367123
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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Fragment-Based Charges

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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) 2000 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:38:48 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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