C19H17N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)10KL
FormulaC19H17N3O3
IUPAC InChI Key
WWBPFSLXGZFICJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O3/c1-12-9-13(2)22(21-12)16-6-3-14(4-7-16)19(23)20-15-5-8-17-18(10-15)25-11-24-17/h3-10H,11H2,1-2H3,(H,20,23)
IUPAC Name
N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
Common Name
Canonical SMILES (Daylight)
Cc1nn(c(c1)C)c1ccc(cc1)C(=O)Nc1ccc2c(c1)OCO2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572469
ChEMBL ID 1307243
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time3:08:03 (hh:mm:ss)

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