Molecule Type | heteromolecule |
Residue Name (RNME) | VAFE |
Formula | C10H14N2O4S3 |
IUPAC InChI Key | AUGFICWNEFPLAO-WDSKDSINSA-N |
IUPAC InChI | InChI=1S/C10H14N2O4S3/c1-5(7(13)15-3)17-9-11-12-10(19-9)18-6(2)8(14)16-4/h5-6H,1-4H3/t5-,6-/m0/s1 |
IUPAC Name | methyl (2S)-2-[[5-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate |
Common Name | Dimethyl(2S,2'S)-2,2'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)dipropanoate |
Canonical SMILES (Daylight) | COC(=O)[C@@H](Sc1nnc(s1)S[C@H](C(=O)OC)C)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247940 |
ChemSpider ID | 1459658 |
ChEMBL ID | 1570230 |
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 | 21:54:09 (hh:mm:ss) |
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