Molecule Type | heteromolecule |
Residue Name (RNME) | NMW0 |
Formula | C16H20N2O4S |
IUPAC InChI Key | VDKIFEFLGGLGSF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H20N2O4S/c1-12-6-4-7-13(2)16(12)18(23(3,20)21)11-15(19)17-10-14-8-5-9-22-14/h4-9H,10-11H2,1-3H3,(H,17,19) |
IUPAC Name | 2-[(2,6-dimethylphenyl)-methylsulfonylamino]-N-(furan-2-ylmethyl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(CN(S(=O)(=O)C)c1c(C)cccc1C)NCc1ccco1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713771 |
ChEMBL ID | 579373 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 1:11:36 (hh:mm:ss) |
Access to this feature is currently restricted