(10bR)-7-Chloro-10-methyl-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one | C12H13ClN2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4M3E
FormulaC12H13ClN2O
IUPAC InChI Key
VVIBXDVSPAHSLA-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C12H13ClN2O/c1-7-2-3-8(13)11-10(7)9-6-14-4-5-15(9)12(11)16/h2-3,9,14H,4-6H2,1H3/t9-/m0/s1
IUPAC Name
(10bR)-7-chloro-10-methyl-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
Common Name(10bR)-7-Chloro-10-methyl-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one
Canonical SMILES (Daylight)
Cc1ccc(c2c1[C@@H]1CNCCN1C2=O)Cl
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID143573
ChemSpider ID17272681
ChEMBL ID 223292
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 days, 0:44:31 (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