Ethyl7-propoxypyrazolo[1,5-a]pyrimidine-6-carboxylate | C12H15N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3VXO
FormulaC12H15N3O3
IUPAC InChI Key
XDEHMYASAXCUGG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16N3O3/c1-3-7-18-11-9(12(16)17-4-2)8-13-10-5-6-14-15(10)11/h6,8H,3-5,7H2,1-2H3
IUPAC Name
Common NameEthyl7-propoxypyrazolo[1,5-a]pyrimidine-6-carboxylate
Canonical SMILES (Daylight)
CCCOC1=C(C=[N]=[C]2=CC=NN12)C(=O)OCC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231202
ChemSpider ID23170289
ChEMBL ID 81450
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 Time1 day, 1:57:07 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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