4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)morpholine | C14H16N2OS | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R7NX
FormulaC14H16N2OS
IUPAC InChI Key
NVJHYLNOODEQDW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17N2OS/c1-11-13(12-5-3-2-4-6-12)15-14(18-11)16-7-9-17-10-8-16/h2-6,11H,7-10H2,1H3
IUPAC Name
Common Name4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)morpholine
Canonical SMILES (Daylight)
CC1=[C](=[N]=C(S1)N1CCOCC1)c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298938
ChemSpider ID32914736
ChEMBL ID 3323503
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 Time1 day, 9:56:13 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation