Molecule Type | heteromolecule |
Residue Name (RNME) | IY2W |
Formula | C19H15N4O3S |
IUPAC InChI Key | FGJRXHBNDUQEDX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H16N4O3S/c24-18(22-11-9-14-3-1-2-4-17(14)22)13-27-19-20-10-12-21(19)15-5-7-16(8-6-15)23(25)26/h1-8,10,12H,9,11,13H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N1CCc2c1cccc2)CSc1nccn1c1ccc(cc1)N(=O)=O |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713898 |
ChEMBL ID | 592807 |
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 | 2:19:40 (hh:mm:ss) |
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