C21H16N4OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A1W6
FormulaC21H16N4OS
IUPAC InChI Key
ISTANOUKDRDYON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16N4OS/c1-26-18-8-3-2-6-14(18)10-16-11-17-19(23)24-20(25-21(17)27-16)15-7-4-5-13(9-15)12-22/h2-9,11H,10,23H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1Cc1cc2=[C](=[N]=[C](=[N]=c2s1)c1cccc(c1)C#N)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748862
ChEMBL ID 2377091
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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Topology History

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 Time3:14:06 (hh:mm:ss)

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