Molecule Type | heteromolecule |
Residue Name (RNME) | RSI7 |
Formula | C10H11N5OS2 |
IUPAC InChI Key | MMBYMITUDSECBC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H11N5OS2/c1-18-10-15-14-8(16-10)6-2-4-7(5-3-6)12-9(17)13-11/h2-5H,11H2,1H3,(H2,12,13,17) |
IUPAC Name | 3-amino-1-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea |
Common Name | N-{4-[5-(Methylsulfanyl)-1,3,4-oxadiazol-2-yl]phenylhydrazinecarbothioamide |
Canonical SMILES (Daylight) | NNC(=S)Nc1ccc(cc1)c1nnc(o1)SC |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151325 |
ChemSpider ID | 762505 |
ChEMBL ID | 1917117 |
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 | 18:01:42 (hh:mm:ss) |
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