Molecule Type | heteromolecule |
Residue Name (RNME) | OR9Q |
Formula | C13H15Cl2N3S |
IUPAC InChI Key | QAFTZJJVUVPDRY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15Cl2N3S/c1-2-3-4-8-18-12(16-17-13(18)19)9-6-5-7-10(14)11(9)15/h5-7H,2-4,8H2,1H3,(H,17,19) |
IUPAC Name | |
Common Name | 5-(2,3-Dichlorophenyl)-4-pentyl-2,4-dihydro-3H-1,2,4-triazole-3-thione |
Canonical SMILES (Daylight) | CCCCCn1c(n[nH]c1=S)c1cccc(c1Cl)Cl |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298997 |
ChemSpider ID | 58115572 |
ChEMBL ID | 3329363 |
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 | 1 day, 13:06:15 (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