Molecule Type | heteromolecule |
Residue Name (RNME) | Y5TW |
Formula | C13H14N4OS |
IUPAC InChI Key | LJHDSDRRMXVUAB-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C13H14N4OS/c1-19-13-17-16-12(18-13)10(14)6-8-7-15-11-5-3-2-4-9(8)11/h2-5,7,10,15H,6,14H2,1H3/t10-/m0/s1 |
IUPAC Name | (1S)-2-(1H-indol-3-yl)-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine |
Common Name | (S)-2-(1H-Indol-3-yl)-1-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-ethylamine |
Canonical SMILES (Daylight) | CSc1nnc(o1)[C@H](Cc1c[nH]c2c1cccc2)N |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249314 |
ChemSpider ID | 812446 |
ChEMBL ID | 1623687 |
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 | 23:14:08 (hh:mm:ss) |
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