C13H23N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UEJ6
FormulaC13H23N2O3
IUPAC InChI Key
YRLFUAOXALLDRY-VUWPPUDQSA-N
IUPAC InChI
InChI=1S/C13H25N2O3/c1-4-12(16)18-14-11-9-13(17-10(11)2)5-7-15(3)8-6-13/h10-11,14-15H,4-9H2,1-3H3/t10-,11?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCC2(CC1)C[C@H]([C@@H](O2)C)NOC(=O)CC
Number of atoms41
Net Charge1
Forcefieldmultiple
Molecule ID1164119
ChEMBL ID 41502
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 Time2:08:08 (hh:mm:ss)

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