Molecule Type | heteromolecule |
Residue Name (RNME) | Z9K0 |
Formula | C20H15FN3O2S |
IUPAC InChI Key | KXOMGKFBRBVTTD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H17FN3O2S/c1-24(12-19-22-8-9-27-19)20(25)14-6-7-16-17(10-14)26-18(23-16)11-13-4-2-3-5-15(13)21/h2-10,14H,11-12H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N(Cc1nccs1)C)[C@H]1C=CC2=[N]=C(OC2=C1)Cc1ccccc1F |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1734330 |
ChEMBL ID | 1703101 |
Visibility | Public |
Molecule Tags |
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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 | 4:44:05 (hh:mm:ss) |
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