Molecule Type | heteromolecule |
Residue Name (RNME) | 5MQA |
Formula | C13H12F3N5O2 |
IUPAC InChI Key | CSRHXKOMSKYUKA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H13F3N5O2/c1-4-7-6(2)21-5-8(17-12(21)18-9(7)22-3)10-19-20-11(23-10)13(14,15)16/h4-5H2,1-3H3 |
IUPAC Name | |
Common Name | 6-Ethyl-7-methoxy-5-methyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]imidazo[1,2-a]pyrimidine |
Canonical SMILES (Daylight) | CCC1=C(N2[C](=[N]=C1OC)=[N]=C(C2)c1oc(nn1)C(F)(F)F)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306514 |
ChemSpider ID | 14795435 |
ChEMBL ID | 64988 |
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, 22:43:33 (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