Molecule Type | heteromolecule |
Residue Name (RNME) | 8XHN |
Formula | C16H17N5O3S |
IUPAC InChI Key | SWWFVRRRXMIPEH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H17N5O3S/c1-21-16(18-19-20-21)13-8-9-14(24-2)15(10-13)25(22,23)17-11-12-6-4-3-5-7-12/h3-10,17H,11H2,1-2H3 |
IUPAC Name | 2-methoxy-5-(1-methyltetrazol-5-yl)-N-(phenylmethyl)benzenesulfonamide |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1S(=O)(=O)NCc1ccccc1)c1nnnn1C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572460 |
ChEMBL ID | 1306918 |
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 | 2:27:55 (hh:mm:ss) |
Access to this feature is currently restricted