C16H15NO2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AFX1
FormulaC16H15NO2S
IUPAC InChI Key
IBIAKHLCUNGCGL-IOQCUFBNSA-N
IUPAC InChI
InChI=1S/C16H15NO2S/c18-15-13-9-1-2-10(4-3-9)14(13)16(19)17(15)11-5-7-12(20)8-6-11/h1-2,5-10,13-14,20H,3-4H2/t9-,10+,13-,14+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)N1c1ccc(cc1)S)C=C3
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID339039
ChEMBL ID 2237493
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, 2:56:21 (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