C16H21BrN4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SCYF
FormulaC16H21BrN4S
IUPAC InChI Key
LYJLSUIDABKXMN-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H21BrN4S/c1-3-12(2)13-4-6-15(7-5-13)20-16(22)18-8-9-21-11-14(17)10-19-21/h4-7,10-12H,3,8-9H2,1-2H3,(H2,18,20,22)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H](c1ccc(cc1)N/C(=N\CCn1ncc(c1)Br)/S)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727311
ChEMBL ID 1495991
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 Time21:22:05 (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