Molecule Type | heteromolecule |
Residue Name (RNME) | XCUK |
Formula | C14H16N4O |
IUPAC InChI Key | APEZOYURPVWEKD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H16N4O/c15-5-8-18-6-3-11(4-7-18)12-10-13(17-16-12)14-2-1-9-19-14/h1-2,9-11H,3-4,6-8H2,(H,16,17) |
IUPAC Name | |
Common Name | {4-[3-(2-Furyl)-1H-pyrazol-5-yl]-1-piperidinylacetonitrile |
Canonical SMILES (Daylight) | N#CCN1CCC(CC1)c1cc([nH]n1)c1ccco1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323308 |
ChemSpider ID | 2045182 |
ChEMBL ID | 1406368 |
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 | 1 day, 0:34:12 (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