N-(2-Hydrazino-2-oxoethyl)-2-[(phenylsulfonyl)amino]acetamide | C10H14N4O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H9NI
FormulaC10H14N4O4S
IUPAC InChI Key
ZWXBSVIDYIWCGN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H14N4O4S/c11-14-10(16)6-12-9(15)7-13-19(17,18)8-4-2-1-3-5-8/h1-5,13H,6-7,11H2,(H,12,15)(H,14,16)
IUPAC Name
N-(2-hydrazinyl-2-oxoethyl)-2-(phenylsulfonylamino)acetamide
Common NameN-(2-Hydrazino-2-oxoethyl)-2-[(phenylsulfonyl)amino]acetamide
Canonical SMILES (Daylight)
NNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247991
ChemSpider ID2356049
ChEMBL ID 1572150
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) >500 500 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, 16:05:21 (hh:mm:ss)

ATB Pipeline Setting

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