C13H21NO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3Z7U
FormulaC13H21NO4
IUPAC InChI Key
ZPFOXBJGVIUHDO-YNEHKIRRSA-N
IUPAC InChI
InChI=1S/C13H21NO4/c1-8-3-4-10(5-9(8)2)14-6-11(16)13(18)12(17)7-15/h3-5,11-18H,6-7H2,1-2H3/t11-,12+,13+/m0/s1
IUPAC Name
(2R,3R,4S)-5-[(3,4-dimethylphenyl)amino]pentane-1,2,3,4-tetrol
Common Name
Canonical SMILES (Daylight)
OC[C@H]([C@@H]([C@H](CNc1ccc(c(c1)C)C)O)O)O
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID725109
ChEMBL ID 1446368
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time6:06:46 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use