C15H22N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)QLN8
FormulaC15H22N2O3
IUPAC InChI Key
YWJHSGHMJCIDSC-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C15H22N2O3/c16-10-6-2-5-9-14(18)17-13(15(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID458744
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 Time8:01:12 (hh:mm:ss)

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