C14H9Br2N3O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RKPO
FormulaC14H9Br2N3O3
IUPAC InChI Key
HEWOOYRHTDFCIG-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C14H9Br2N3O3/c15-5-1-6(12(20)8(16)2-5)10-7-3-17-19-13(7)18-9-4-22-14(21)11(9)10/h1-3,10,20H,4H2,(H2,17,18,19)/t10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1cc(Br)c(c(c1)[C@H]1C2=C(COC2=O)Nc2c1cn[nH]2)O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID189837
ChEMBL ID 1784825
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 Time34 days, 22:59:59 (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