Methyl4-butoxy-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | C12H15N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UXZE
FormulaC12H15N3O3
IUPAC InChI Key
XSVQVFBIALCLSG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15N3O3/c1-3-4-5-18-10-8-7-14-15-11(8)13-6-9(10)12(16)17-2/h6-7H,3-5H2,1-2H3,(H,13,14,15)
IUPAC Name
Common NameMethyl4-butoxy-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
Canonical SMILES (Daylight)
CCCCOc1c(c[nH]c2c1cnn2)C(=O)OC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231169
ChemSpider ID23169661
ChEMBL ID 78792
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, 2:46:54 (hh:mm:ss)

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Calculated Solvation Free Energy

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