C16H19NO7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3QTW
FormulaC16H19NO7
IUPAC InChI Key
CXVDXWAYJJEERK-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C16H19NO7/c1-4-24-12-8-6-5-7-11(12)17-13(18)9-10(15(20)22-2)14(19)16(21)23-3/h5-8,10H,4,9H2,1-3H3,(H,17,18)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccccc1NC(=O)C[C@@H](C(=O)C(=O)OC)C(=O)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741610
ChEMBL ID 1977566
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 Time3:12:45 (hh:mm:ss)

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