C20H18N2OS | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VQD4
FormulaC20H18N2OS
IUPAC InChI Key
CUTARBNEDWEWAS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2OS/c1-15-4-10-19(11-5-15)24-14-16-6-8-17(9-7-16)20(23)22-18-3-2-12-21-13-18/h2-13H,14H2,1H3,(H,22,23)
IUPAC Name
4-[(4-methylphenyl)sulfanylmethyl]-N-pyridin-3-ylbenzamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)SCc1ccc(cc1)C(=O)NC1=CC=[CH]=[N]=C1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572418
ChEMBL ID 1305921
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 Time2:46:06 (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