C19H13ClN4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)62X8
FormulaC19H13ClN4S2
IUPAC InChI Key
QHMNSBCSMDBBOJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H13ClN4S2/c1-12-2-6-14(7-3-12)17-18(25-11-21)24-19(22-17)26-16(23-24)10-13-4-8-15(20)9-5-13/h2-9H,10H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CSC1=[C](=[N]=c2n1nc(s2)Cc1ccc(cc1)Cl)c1ccc(cc1)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763308
ChEMBL ID 3323587
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time11:48:58 (hh:mm:ss)

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