Molecule Type | heteromolecule |
Residue Name (RNME) | QI42 |
Formula | C17H27N3O5S |
IUPAC InChI Key | HZKRJZURGUQQOB-YKDQSHDXSA-N |
IUPAC InChI | InChI=1S/C17H29N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-15,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,14+,15+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@@H]([C@@H]1N[C@@H]([C@H]([C@@H]1C)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)C(=O)O)[C@H](O)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719551 |
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 | 0:12:48 (hh:mm:ss) |
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