6-(4-Fluorobenzyl)-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazine-2-carbonitrile | C17H11FN4OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NTQ3
FormulaC17H11FN4OS
IUPAC InChI Key
WENXICOYHXGPFD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H11FN4OS/c1-21-14-6-12(7-19)24-16(14)13-8-20-22(17(23)15(13)21)9-10-2-4-11(18)5-3-10/h2-6,8H,9H2,1H3
IUPAC Name
Common Name6-(4-Fluorobenzyl)-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazine-2-carbonitrile
Canonical SMILES (Daylight)
N#Cc1cc2n(c3c(cnn(c3=O)Cc3ccc(cc3)F)c2s1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327256
ChemSpider ID26399888
ChEMBL ID 1521954
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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 Time1 day, 20:48:18 (hh:mm:ss)

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