Molecule Type | heteromolecule |
Residue Name (RNME) | M3UQ |
Formula | C14H15N5O |
IUPAC InChI Key | FJRDQTCABLDDQW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15N5O/c20-13(12-3-1-4-15-11-12)18-7-9-19(10-8-18)14-16-5-2-6-17-14/h1-6,11H,7-10H2 |
IUPAC Name | pyridin-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone |
Common Name | |
Canonical SMILES (Daylight) | O=C(C1=CC=[CH]=[N]=C1)N1CCN(CC1)[C]1=[N]=CC=[CH]=[N]=1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342040 |
ChEMBL ID | 3138829 |
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, 9:55:55 (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