C14H20N2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RCDD
FormulaC14H20N2
IUPAC InChI Key
NGNJCNYNDBMXSG-ZWNOBZJWSA-N
IUPAC InChI
InChI=1S/C14H20N2/c1-9-4-5-12-6-13-8-15-7-10(2)16(13)14(12)11(9)3/h4-5,10,13,15H,6-8H2,1-3H3/t10-,13-/m1/s1
IUPAC Name
(4R,10aR)-4,6,7-trimethyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CNC[C@@H]2N1c1c(C2)ccc(c1C)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358424
ChEMBL ID 188033
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 Time19:40:40 (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