C9H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)95GY
FormulaC9H17N3O2
IUPAC InChI Key
HXFQLWYLNFAMQA-BQBZGAKWSA-N
IUPAC InChI
InChI=1S/C9H17N3O2/c1-6(8(13)10-2)12-9(14)7-4-3-5-11-7/h6-7,11H,3-5H2,1-2H3,(H,10,13)(H,12,14)/t6-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID1193166
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:48:25 (hh:mm:ss)

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