Molecule Type | heteromolecule |
Residue Name (RNME) | PCZ |
Formula | C14H14N5O5S2 |
IUPAC InChI Key | YCXAPZAAXCAOKD-YVCCLBOHSA-N |
IUPAC InChI | InChI=1S/C14H16N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,7,12H,1,4-5,15H2,2H3,(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@H]([C@H]1SCC(=C)C(=N1)C(=O)[O-])NC(=O)/C(=N\OC)/C1=[N]=C(SC1)N |
Number of atoms | 40 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 10456 |
PDB hetId | PCZ |
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 | 6 days, 20:32:23 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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