Molecule Type | heteromolecule |
Residue Name (RNME) | NTQ3 |
Formula | C17H11FN4OS |
IUPAC InChI Key | WENXICOYHXGPFD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H11FN4OS/c1-21-14-6-12(7-19)24-16(14)13-8-20-22(17(23)15(13)21)9-10-2-4-11(18)5-3-10/h2-6,8H,9H2,1H3 |
IUPAC Name | |
Common Name | 6-(4-Fluorobenzyl)-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazine-2-carbonitrile |
Canonical SMILES (Daylight) | N#Cc1cc2n(c3c(cnn(c3=O)Cc3ccc(cc3)F)c2s1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327256 |
ChemSpider ID | 26399888 |
ChEMBL ID | 1521954 |
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, 20:48:18 (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