C18H18N2O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ECLA
FormulaC18H18N2O4S
IUPAC InChI Key
INFMOIPUVKTUGC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O4S/c1-22-15-6-3-2-5-13(15)10-19-18(21)12-23-11-14-9-16(24-20-14)17-7-4-8-25-17/h2-9H,10-12H2,1H3,(H,19,21)
IUPAC Name
N-[(2-methoxyphenyl)methyl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetamide
Common Name
Canonical SMILES (Daylight)
COc1ccccc1CNC(=O)COCc1noc(c1)c1cccs1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734331
ChEMBL ID 1703102
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 Time2:56:05 (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