Molecule Type | heteromolecule |
Residue Name (RNME) | AOG1 |
Formula | C15H15NO3S |
IUPAC InChI Key | FWORVNCRGJKEGT-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C15H15NO3S/c1-9-3-6-14(20-9)15(17)16-10(2)11-4-5-12-13(7-11)19-8-18-12/h3-7,10H,8H2,1-2H3,(H,16,17)/t10-/m0/s1 |
IUPAC Name | N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-2-carboxamide |
Common Name | N-[(1S)-1-(1,3-Benzodioxol-5-yl)ethyl]-5-methyl-2-thiophenecarboxamide |
Canonical SMILES (Daylight) | Cc1sc(cc1)C(=O)N[C@H](c1cc2OCOc2cc1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320267 |
ChemSpider ID | 737322 |
ChEMBL ID | 1303822 |
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 | 12:08:58 (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