Molecule Type | heteromolecule |
Residue Name (RNME) | 4M3E |
Formula | C12H13ClN2O |
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 atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 143573 |
ChemSpider ID | 17272681 |
ChEMBL ID | 223292 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 |
Current Processing State | Completed |
Total Processing Time | 2 days, 0:44:31 (hh:mm:ss) |
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.
Access to this feature is currently restricted