C13H19N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VV1S
FormulaC13H19N3O
IUPAC InChI Key
RRLVNFXQXWNDBE-VPOLOUISSA-N
IUPAC InChI
InChI=1S/C13H19N3O/c1-13(2)3-4-15-11(13)12(17)16-9(7-14)5-8-6-10(8)16/h8-11,15H,3-6H2,1-2H3/t8-,9+,10+,11-/m1/s1
IUPAC Name
(1S,3S,5S)-4-[(2S)-3,3-dimethylpyrrolidine-2-carbonyl]-4-azabicyclo[3.1.0]hexane-3-carbonitrile
Common Name
Canonical SMILES (Daylight)
N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H]1NCCC1(C)C)C2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358408
ChEMBL ID 189461
Visibility Public
Molecule Tags

Format

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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 Time23:36:40 (hh:mm:ss)

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