C17H22NO2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NF3E
FormulaC17H22NO2S
IUPAC InChI Key
VRKJPSIEGIXXKY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22NO2S/c1-12-4-5-15(21-12)11-18-7-6-13-8-16(19-2)17(20-3)9-14(13)10-18/h4-5,8-9,18H,6-7,10-11H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2C[NH](CCc2cc1OC)Cc1ccc(s1)C
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1572459
ChEMBL ID 1306910
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 Time1:38:43 (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