2-(2-Methylphenyl)-5-(1-phenylhydrazino)-1,3,4-thiadiazole | C15H14N4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KW9R
FormulaC15H14N4S
IUPAC InChI Key
OVYOEPQXVZBNIP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N4S/c1-11-7-5-6-10-13(11)14-17-18-15(20-14)19(16)12-8-3-2-4-9-12/h2-10H,16H2,1H3
IUPAC Name
Common Name2-(2-Methylphenyl)-5-(1-phenylhydrazino)-1,3,4-thiadiazole
Canonical SMILES (Daylight)
Cc1ccccc1c1nnc(s1)N(c1ccccc1)N
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID266347
ChemSpider ID23165148
ChEMBL ID 432755
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:

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 Time34 days, 22:59:59 (hh:mm:ss)

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