C21H16BrN3O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MLUG
FormulaC21H16BrN3O2S
IUPAC InChI Key
IZSGQVOMEJMLGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16BrN3O2S/c1-13-11-14(8-9-16(13)22)24-19(26)12-25-17-6-2-3-7-18(17)28-20-15(21(25)27)5-4-10-23-20/h2-11H,12H2,1H3,(H,24,26)
IUPAC Name
N-(4-bromo-3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(CN1c2ccccc2SC2=[N]=[CH]=CC=C2C1=O)Nc1ccc(c(c1)C)Br
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805098
ChEMBL ID 1592642
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 Time3:15:45 (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