C16H19N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AUCB
FormulaC16H19N3O2
IUPAC InChI Key
WLDYERLOPQTELQ-JQWIXIFHSA-N
IUPAC InChI
InChI=1S/C16H20N3O2/c1-16(2)10-6-7-11(12(16)9-10)14(20)18-19-15(21)13-5-3-4-8-17-13/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H,18,20)(H,19,21)/t10-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=[N]=CC=CC1)NNC(=O)C1=CC[C@H]2C[C@@H]1C2(C)C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID613239
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 Time11:59:06 (hh:mm:ss)

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