Molecule Type | heteromolecule |
Residue Name (RNME) | BMK4 |
Formula | C11H17NO3S3 |
IUPAC InChI Key | SWKDKPVRLQUCEM-SFYZADRCSA-N |
IUPAC InChI | InChI=1S/C11H17NO3S3/c1-7(5-16)9(13)12-6-11(17-2-3-18-11)4-8(12)10(14)15/h7-8,16H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1 |
IUPAC Name | |
Common Name | (8S)-7-[(2S)-2-methyl-3-sulfanyl-propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylicacid |
Canonical SMILES (Daylight) | SC[C@H](C(=O)N1CC2(SCCS2)C[C@H]1C(=O)O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303899 |
ChemSpider ID | 23114883 |
ChEMBL ID | 16139 |
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 | 1 day, 7:43:04 (hh:mm:ss) |
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