1-Phenyl-3-[(2-thienylmethyl)amino]-2(1H)-pyrazinone | C15H12N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QZDY
FormulaC15H12N3OS
IUPAC InChI Key
NVESMQGXENIZMR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3OS/c19-15-14(17-11-13-7-4-10-20-13)16-8-9-18(15)12-5-2-1-3-6-12/h1-10H,11H2,(H,16,17)
IUPAC Name
1-phenyl-3-(thiophen-2-ylmethylamino)pyrazin-2-one
Common Name1-Phenyl-3-[(2-thienylmethyl)amino]-2(1H)-pyrazinone
Canonical SMILES (Daylight)
O=c1c(nccn1c1ccccc1)NCc1cccs1
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID241774
ChemSpider ID13154402
ChEMBL ID 1316024
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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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