Molecule Type | heteromolecule |
Residue Name (RNME) | TJ2W |
Formula | C16H24N3O4S2 |
IUPAC InChI Key | WYLNONFFVSNPDW-AJQQMYJPSA-N |
IUPAC InChI | InChI=1S/C16H27N3O4S2/c1-8(20)13(16(23)24-3)11-6-12(14(18-11)15(21)22)25-10-4-5-19(7-10)9(2)17/h8-11,13,18,20H,4-7,17H2,1-3H3,(H,21,22)/t8-,9?,10-,11-,13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](O)[C@H]([C@@H]1NC(=C(C1)S[C@H]1CN(CC1)[C@H](N)C)C(=O)O)C(=O)SC |
Number of atoms | 49 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 249302 |
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, 2:49:39 (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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