C15H14NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)49V8
FormulaC15H14NO4
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 Name
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 atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID335288
ChEMBL ID 1969288
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time22:29:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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