C14H12N2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OIM6
FormulaC14H12N2S
IUPAC InChI Key
QYAZIPWBMUCZLR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-4,6-9,15H,5,10H2
IUPAC Name
N-(phenylmethyl)-1,3-benzothiazol-2-amine
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)CNC1=[N]=[C]2=CC=CC=C2S1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID145273
ChEMBL ID 565734
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 Time15 days, 19:53:28 (hh:mm:ss)

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