C16H20N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)257H
FormulaC16H20N2O2
IUPAC InChI Key
ADRSDSTXPKRABG-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C16H21N2O2/c1-11(2)7-8-18-10-12(9-14(17)16(19)20)13-5-3-4-6-15(13)18/h3-7,10,14H,8-9H2,1-2,17H3,(H,19,20)/t14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=CCn1cc(c2c1cccc2)C[C@@H](C(=O)O)[NH3])C
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182174
ChEMBL ID 1276129
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 Time3:22:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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