C9H8ClN7O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VO3F
FormulaC9H8ClN7O6S
IUPAC InChI Key
SAYSKZWGRWPPQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10ClN7O6S/c1-23-6-2-5(10)12-8(13-6)14-9(18)15-24(21,22)16-4-11-3-7(16)17(19)20/h3-4,7H,2H2,1H3,(H2,14,15,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=N(=O)[C@@H]1C=[N]=CN1S(=O)(=O)NC(=O)N[C]1=[N]=C(Cl)CC(=[N]=1)OC
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID329463
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 Time2 days, 3:18:14 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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