Molecule Type | heteromolecule |
Residue Name (RNME) | 7KV5 |
Formula | C8H12N2O3S |
IUPAC InChI Key | LDLLDEHFFILHOV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C8H16N2O3S/c1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,11-13H,1,3-4,7-8H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=CN1C=CN(C1)CCCS(O)(O)O |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1727216 |
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 | 2:08:16 (hh:mm:ss) |
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