C16H22NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W18I
FormulaC16H22NO3
IUPAC InChI Key
MXKPYPKMLCKGBA-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H23NO3/c1-3-4-5-6-7-14(16(19)20)17-15(18)13-10-8-12(2)9-11-13/h8-11,14H,3-7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)C
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1734393
ChEMBL ID 1704330
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:

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Data

Current Processing StateCompleted
Total Processing Time1:03:57 (hh:mm:ss)

Calculated Solvation Free Energy

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