C19H21BrN2O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U7XV
FormulaC19H21BrN2O3S
IUPAC InChI Key
QKWUMUROXFWNBZ-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C19H21BrN2O3S/c1-2-25-17(23)15-11-26-19(21-15)14-10-12(20)8-9-16(14)22(18(19)24)13-6-4-3-5-7-13/h8-10,13H,2-7,11H2,1H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1=N[C@@]2(SC1)C(=O)N(c1c2cc(Br)cc1)C1CCCCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022702
ChEMBL ID 2398632
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 Time2:41:06 (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