C15H19NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I7MT
FormulaC15H19NO4
IUPAC InChI Key
GWWGRYGNRKFSSX-ZSBIGDGJSA-N
IUPAC InChI
InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3/t10-,11+,12-
IUPAC Name
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID458724
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 Time1 day, 7:47:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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