3-(4-toluidinocarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylicacid | C15H15NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RTPX
FormulaC15H15NO4
IUPAC InChI Key
ZUTLXYKCFKCEMK-UMSGYPCISA-N
IUPAC InChI
InChI=1S/C15H15NO4/c1-8-2-4-9(5-3-8)16-14(17)12-10-6-7-11(20-10)13(12)15(18)19/h2-7,10-13H,1H3,(H,16,17)(H,18,19)/t10-,11+,12+,13+/m0/s1
IUPAC Name
Common Name3-(4-toluidinocarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylicacid
Canonical SMILES (Daylight)
O=C([C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)O)O2)Nc1ccc(cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335287
ChemSpider ID328055
ChEMBL ID 1969288
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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, 8:22:27 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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