Molecule Type | heteromolecule |
Residue Name (RNME) | EAK3 |
Formula | C13H17N3O2 |
IUPAC InChI Key | UBBPYSBRGBQMLR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H17N3O2/c17-12-6-8(7-13(18)14-12)5-11-9-3-1-2-4-10(9)15-16-11/h8H,1-7H2,(H,15,16)(H,14,17,18) |
IUPAC Name | 4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-2,6-dione |
Common Name | 4-(4,5,6,7-Tetrahydro-1H-indazol-3-ylmethyl)-2,6-piperidinedione |
Canonical SMILES (Daylight) | O=C1CC(CC(=O)N1)Cc1n[nH]c2c1CCCC2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335599 |
ChemSpider ID | 237474 |
ChEMBL ID | 1977725 |
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 | 23:56:12 (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