C14H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DUVE
FormulaC14H19NO2
IUPAC InChI Key
QGZIFNLRQJBLPB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19NO2/c16-14(17)12-5-7-13(8-6-12)15-10-9-11-3-1-2-4-11/h5-8,11,15H,1-4,9-10H2,(H,16,17)
IUPAC Name
4-(2-cyclopentylethylamino)benzoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)c1ccc(cc1)NCCC1CCCC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350795
ChEMBL ID 31613
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, 1:26:20 (hh:mm:ss)

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