C16H25NS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AA5H
FormulaC16H25NS
IUPAC InChI Key
DKFAAPPUYWQKKF-GOEBONIOSA-N
IUPAC InChI
InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1
IUPAC Name
1-[(1R,2S)-2-methyl-1-thiophen-2-ylcyclohexyl]piperidine
Common Name
Canonical SMILES (Daylight)
C[C@H]1CCCC[C@]1(N1CCCCC1)c1cccs1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1735882
ChEMBL ID 1742478
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:16:43 (hh:mm:ss)

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