C16H13N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FOQN
FormulaC16H13N3O3
IUPAC InChI Key
VAILCIHDCNDLAA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N3O3/c1-11-15(12-6-3-2-4-7-12)16(20)18(17-11)13-8-5-9-14(10-13)19(21)22/h2-10,17H,1H3,(H,21,22)
IUPAC Name
5-methyl-2-(3-nitrophenyl)-4-phenyl-1H-pyrazol-3-one
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)c1cccc(c1)n1[nH]c(c(c1=O)c1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342223
ChEMBL ID 3145172
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 Time1 day, 9:42:37 (hh:mm:ss)

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Calculated Solvation Free Energy

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