C17H22N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W6AC
FormulaC17H22N2OS
IUPAC InChI Key
RGBPIMDMMPAGKE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22N2OS/c1-2-10-19(15-7-4-3-5-8-15)12-14-13-20-17(18-14)16-9-6-11-21-16/h2,6,9,11,13,15H,1,3-5,7-8,10,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCN(C1CCCCC1)C[C]1=COC(=[N]=1)c1cccs1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1737526
ChEMBL ID 1858870
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 Time1:16:03 (hh:mm:ss)

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