Methyl3-amino-6-(3-pyridinylamino)thieno[3,2-b]pyridine-2-carboxylate | C14H12N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q8CR
FormulaC14H12N4O2S
IUPAC InChI Key
AHGAEKCCBLAHIB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N4O2S/c1-20-14(19)13-11(15)12-10(21-13)5-9(7-17-12)18-8-3-2-4-16-6-8/h2-8,10,18H,15H2,1H3
IUPAC Name
Common NameMethyl3-amino-6-(3-pyridinylamino)thieno[3,2-b]pyridine-2-carboxylate
Canonical SMILES (Daylight)
COC(=O)c1sc2=CC(=[CH]=[N]=c2c1N)NC1=CC=[CH]=[N]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249460
ChemSpider ID26380541
ChEMBL ID 1631812
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 Time1 day, 5:04:15 (hh:mm:ss)

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Calculated Solvation Free Energy

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