Molecule Type | heteromolecule |
Residue Name (RNME) | 1AU2 |
Formula | C20H16N2O2S2 |
IUPAC InChI Key | MDISLVYWXKNODD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H16N2O2S2/c23-19(21-11-14-5-3-9-25-14)13-22-12-16(15-6-1-2-7-17(15)22)20(24)18-8-4-10-26-18/h1-10,12H,11,13H2,(H,21,23) |
IUPAC Name | 2-[3-(thiophene-2-carbonyl)indol-1-yl]-N-(thiophen-2-ylmethyl)acetamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(Cn1cc(c2c1cccc2)C(=O)c1cccs1)NCc1cccs1 |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545836 |
ChEMBL ID | 1340287 |
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 | 17:18:40 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted