Molecule Type | heteromolecule |
Residue Name (RNME) | TOIR |
Formula | C12H14N4O5 |
IUPAC InChI Key | TZADEKGEFMPFBJ-CDPPZIPSSA-N |
IUPAC InChI | InChI=1S/C12H14N4O5/c1-3-19-11(18)16-9-7-4-12(5-13,21-6(2)17)10(20-7)8(9)14-15-16/h7-10H,3-4H2,1-2H3/t7-,8-,9-,10-,12+/m1/s1 |
IUPAC Name | |
Common Name | Ethyl(2S,8S)-8-acetoxy-8-cyano-10-oxa-3,4,5-triazatricyclo[5.2.1.0~2,6~]dec-4-ene-3-carboxylate |
Canonical SMILES (Daylight) | CCOC(=O)N1N=N[C@@H]2[C@H]1[C@@H]1O[C@H]2[C@](C1)(C#N)OC(=O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335798 |
ChemSpider ID | 409001 |
ChEMBL ID | 1982651 |
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 | 2 days, 9:02:13 (hh:mm:ss) |
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