C14H25N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UR6I
FormulaC14H25N3O3
IUPAC InChI Key
FUSYWSYGZSPDQF-UHTWSYAYSA-N
IUPAC InChI
InChI=1S/C14H27N3O3/c1-5-17(4)10(2)13(16-11(3)18)14(19)15-9-12-7-6-8-20-12/h10,12-13H,5-9H2,1-4H3,(H,15,19)(H,16,18)/t10-,12+,13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN([C@H]([C@@H](C(=O)NC[C@H]1CCCO1)NC(=O)C)C)C
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID859019
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 Time2:55:57 (hh:mm:ss)

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Calculated Solvation Free Energy

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