4-(3-Phenyl-1,2,4-oxadiazol-5-yl)butanoicacid | C12H12N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GQ08
FormulaC12H12N2O3
IUPAC InChI Key
MZTVBDKRHBBHNR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H12N2O3/c15-11(16)8-4-7-10-13-12(14-17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)
IUPAC Name
4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
Common Name4-(3-Phenyl-1,2,4-oxadiazol-5-yl)butanoicacid
Canonical SMILES (Daylight)
OC(=O)CCCC1=[N]=[C](=NO1)c1ccccc1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID146670
ChemSpider ID580657
ChEMBL ID 1329600
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 Time17 days, 12:41:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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