C16H25N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TOFI
FormulaC16H25N
IUPAC InChI Key
IMMAROBNUIRASX-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C16H25N/c1-3-11-17(12-4-2)16-10-9-14-7-5-6-8-15(14)13-16/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCN([C@H]1CCc2c(C1)cccc2)CCC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402006
ChEMBL ID 284820
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 Time0:42:21 (hh:mm:ss)

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