C12H8N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H62O
FormulaC12H8N2O4
IUPAC InChI Key
CNEVJOOKMFYKCN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10N2O4/c15-11(16)9-6-10(12(17)18)14(13-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)(H,17,18)
IUPAC Name
1-(phenylmethyl)pyrazole-3,5-dicarboxylic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)c1cc(nn1Cc1ccccc1)C(=O)O
Number of atoms26
Net Charge-2
Forcefieldmultiple
Molecule ID1249879
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 Time2:32:23 (hh:mm:ss)

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Calculated Solvation Free Energy

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