Molecule Type | heteromolecule |
Residue Name (RNME) | HSXJ |
Formula | C12H15NO3S3 |
IUPAC InChI Key | WCHBBRFBJIKLRA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H15NO3S3/c1-7(14)13-5-4-8-6-9(15-2)10(16-3)12-11(8)17-19-18-12/h6H,4-5H2,1-3H3,(H,13,14) |
IUPAC Name | N-[2-(4,5-dimethoxy-1,2,3-benzotrithiol-7-yl)ethyl]acetamide |
Common Name | N-[2-(6,7-Dimethoxy-1,2,3-benzotrithiol-4-yl)ethyl]acetamide |
Canonical SMILES (Daylight) | COc1cc(CCNC(=O)C)c2c(c1OC)SSS2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274769 |
ChemSpider ID | 8148729 |
ChEMBL ID | 512003 |
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, 3:06:49 (hh:mm:ss) |
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