C16H27NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OV1L
FormulaC16H27NO
IUPAC InChI Key
FELDDEVILVGSJT-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C16H27NO/c1-4-6-8-10-15(9-7-5-2)13-17-14(3)11-12-16(17)18/h11-12,15H,3-10,13H2,1-2H3/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H](CN1C(=C)C=CC1=O)CCCC
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID364685
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:58:10 (hh:mm:ss)

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