Molecule Type | heteromolecule |
Residue Name (RNME) | BKVO |
Formula | C17H16N4O4S2 |
IUPAC InChI Key | YQECWIMHPKFMLH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H16N4O4S2/c1-25-12-6-2-10(3-7-12)14(22)15-16(18)21-17(26-15)20-11-4-8-13(9-5-11)27(19,23)24/h2-9,20H,18H2,1H3,(H2,19,23,24) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)C(=O)C1=[C](=[N]=C(S1)Nc1ccc(cc1)S(=O)(=O)N)N |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748902 |
ChEMBL ID | 2377687 |
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 | 3:36:26 (hh:mm:ss) |
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