C16H16N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4SAY
FormulaC16H16N2OS
IUPAC InChI Key
UENJDYCHPVSUDK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2OS/c1-19-13-4-8-15(9-5-13)20-14-6-2-12(3-7-14)16-17-10-11-18-16/h2-9H,10-11H2,1H3,(H,17,18)
IUPAC Name
2-[4-(4-methoxyphenyl)sulfanylphenyl]-4,5-dihydro-1H-imidazole
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)Sc1ccc(cc1)C1=NCCN1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID349750
ChEMBL ID 9998
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:56:05 (hh:mm:ss)

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