Molecule Type | heteromolecule |
Residue Name (RNME) | 8MXF |
Formula | C15H20N3O4S |
IUPAC InChI Key | OLTAWJBZHHLZEJ-ATTBJVBRSA-N |
IUPAC InChI | InChI=1S/C15H23N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7-10,12,19H,3-6,16H2,1-2H3,(H,21,22)/t7-,8?,9-,10-,12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](N1CC[C@H](C1)SC1=C(C(=O)O)N2[C@H](C1)[C@H](C2=O)[C@H](O)C)N |
Number of atoms | 43 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 33418 |
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 | 23:27:13 (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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