C13H17BrN2OS2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZHQB
FormulaC13H17BrN2OS2
IUPAC InChI Key
AIXQNHJZUUNYNA-NSHDSACASA-N
IUPAC InChI
InChI=1S/C13H17BrN2OS2/c14-10-5-6-12(15-9-10)16-13(17)4-2-1-3-11-7-8-18-19-11/h5-6,9,11H,1-4,7-8H2,(H,16,17)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C]1=CC=C(C=[N]=1)Br)CCCC[C@@H]1SSCC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371218
ChEMBL ID 1096661
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, 3:06:09 (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