N,N,N'-Trimethyl-N'-[2-(methylamino)-2-oxoethyl]succinamide | C10H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WJYT
FormulaC10H19N3O3
IUPAC InChI Key
OESABNWIXLAAPF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H19N3O3/c1-11-8(14)7-13(4)10(16)6-5-9(15)12(2)3/h5-7H2,1-4H3,(H,11,14)
IUPAC Name
N,N',N'-trimethyl-N-(2-methylamino-2-oxoethyl)butanediamide
Common NameN,N,N'-Trimethyl-N'-[2-(methylamino)-2-oxoethyl]succinamide
Canonical SMILES (Daylight)
CNC(=O)CN(C(=O)CCC(=O)N(C)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335329
ChemSpider ID347280
ChEMBL ID 1970315
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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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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:49:57 (hh:mm:ss)

ATB Pipeline Setting

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