n-(2-aminoethyl)-1-aziridineethanamine | C6H18N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UQ0Y
FormulaC6H18N3
IUPAC InChI Key
BDLUOCDDKPQADV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H18N3/c7-1-2-8-3-4-9-5-6-9/h9H,1-6,8H2,7H3
IUPAC Name
Common Namen-(2-aminoethyl)-1-aziridineethanamine
Canonical SMILES (Daylight)
[NH3]CC[NH2]CC[NH]1CC1
Number of atoms27
Net Charge3
Forcefieldmultiple
Molecule ID101586
ChemSpider ID89317
ChEMBL ID 398940
Visibility Public
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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 Time22:59:21 (hh:mm:ss)

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