Molecule Type | heteromolecule |
Residue Name (RNME) | CD0K |
Formula | C8H8N2OS |
IUPAC InChI Key | ZAVQEHDAAXBRLC-LURJTMIESA-N |
IUPAC InChI | InChI=1S/C8H10N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3,6H,2,4H2,1H3,(H,9,11)/t6-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC1=C[C@@H]2C(=NCN=C2O)S1 |
Number of atoms | 20 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 90345 |
ChEMBL ID | 6215 |
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 | 11:27:12 (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