Molecule Type | heteromolecule |
Residue Name (RNME) | TSAQ |
Formula | C15H21NO4S |
IUPAC InChI Key | NJIVUZUMEKAMAT-GJZGRUSLSA-N |
IUPAC InChI | InChI=1S/C15H21NO4S/c1-12-4-6-13(7-5-12)21(17,18)16-10-14(19-2)15(11-16)8-3-9-20-15/h4-7,14H,3,8-11H2,1-2H3/t14-,15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@H]1CN(C[C@]21CCCO2)S(=O)(=O)c1ccc(cc1)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633443 |
ChEMBL ID | 3448631 |
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 | 4:09:39 (hh:mm:ss) |
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