Molecule Type | heteromolecule |
Residue Name (RNME) | 49DJ |
Formula | C11H18N2O3S |
IUPAC InChI Key | UBBSLIBPXCFHDN-LURQLKTLSA-N |
IUPAC InChI | InChI=1S/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)/t6-,7-,8+,9-/m1/s1 |
IUPAC Name | |
Common Name | 2-Methyl-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoicacid |
Canonical SMILES (Daylight) | O=C1N[C@H]2[C@@H](N1)[C@@H](SC2)CCC[C@H](C(=O)O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335344 |
ChemSpider ID | 167597 |
ChEMBL ID | 1970533 |
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 | 21:40:02 (hh:mm:ss) |
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