C11H12N2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I95H
FormulaC11H12N2O4S2
IUPAC InChI Key
QSAVUANDYXCQLI-BQBZGAKWSA-N
IUPAC InChI
InChI=1S/C11H12N2O4S2/c12-6(10(14)15)1-5-2-8(18-3-5)9-13-7(4-19-9)11(16)17/h2-3,6-7H,1,4,12H2,(H,14,15)(H,16,17)/t6-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C@H](C(=O)O)Cc1csc(c1)C1=N[C@@H](CS1)C(=O)O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID365494
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 Time15:24:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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