9-[(6-Nitro-3-pyridinyl)sulfanyl]acridine | C18H11N3O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EBYO
FormulaC18H11N3O2S
IUPAC InChI Key
JCULGEUWLMCZCO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H12N3O2S/c22-21(23)17-10-9-12(11-19-17)24-18-13-5-1-3-7-15(13)20-16-8-4-2-6-14(16)18/h1-11H,(H,22,23)
IUPAC Name
N-(5-acridin-9-ylsulfanylpyridin-2-yl)-N-oxidohydroxylamine 9-(6-nitropyridin-3-yl)sulfanylacridine 5-acridin-9-ylsulfanyl-N-hydroxypyridin-2-amine oxide
Common Name9-[(6-Nitro-3-pyridinyl)sulfanyl]acridine
Canonical SMILES (Daylight)
[O-][N+](=O)[C]1=CC=C(C=[N]=1)SC1=c2ccccc2=[N]=[C]2=CC=CC=C12
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335694
ChemSpider ID313758
ChEMBL ID 1980097
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 days, 9:17:37 (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