Molecule Type | heteromolecule |
Residue Name (RNME) | ALVW |
Formula | C13H16BrNOS |
IUPAC InChI Key | WTKJFQOPWJARHT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H16BrNOS/c1-2-15(6-7-16)8-10-9-17-12-5-3-4-11(14)13(10)12/h3-5,9,16H,2,6-8H2,1H3 |
IUPAC Name | 2-[(4-bromo-1-benzothiophen-3-yl)methyl-ethylamino]ethanol |
Common Name | 2-[[(4-bromo-1-benzothien-3-yl)methyl](ethyl)amino]ethanol |
Canonical SMILES (Daylight) | OCCN(Cc1csc2c1c(Br)ccc2)CC |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249318 |
ChemSpider ID | 717888 |
ChEMBL ID | 1623812 |
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 day, 11:19:12 (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