(9R,11S)-5-Fluoro-11-(1-methyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene | C15H15FN2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)72N2
FormulaC15H15FN2O
IUPAC InChI Key
OJENLMDKYXOLSD-DOMZBBRYSA-N
IUPAC InChI
InChI=1S/C15H15FN2O/c1-17-6-2-3-14(17)15-9-12-8-10-7-11(16)4-5-13(10)18(15)19-12/h2-7,12,15H,8-9H2,1H3/t12-,15+/m1/s1
IUPAC Name
Common Name(9R,11S)-5-Fluoro-11-(1-methyl-1H-pyrrol-2-yl)-12-oxa-1-azatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene
Canonical SMILES (Daylight)
Fc1ccc2c(c1)C[C@H]1ON2[C@@H](C1)c1cccn1C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299053
ChemSpider ID58113359
ChEMBL ID 3330205
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 Time1 day, 10:26:14 (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