Molecule Type | heteromolecule |
Residue Name (RNME) | CFMA |
Formula | C10H10N2O2S |
IUPAC InChI Key | YJVVTTTWLCBCEA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H11N2O2S/c1-6-4-3-5-7-8(6)11-9(15-7)12-10(13)14-2/h3-5,7H,1-2H3,(H,12,13) |
IUPAC Name | methyl N-(4-methyl-1,3-benzothiazol-2-yl)carbamate |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)NC1=[N]=[C]2=C(C)C=CC=C2S1 |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 92212 |
ChEMBL ID | 1597205 |
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 | 12:17:23 (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