Molecule Type | heteromolecule |
Residue Name (RNME) | 3F8Y |
Formula | C15H16N2O |
IUPAC InChI Key | BVUCIDPYOGNAEQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H16N2O/c16-14-9-5-4-8-13(14)15(18)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2,(H,17,18) |
IUPAC Name | 2-amino-N-(2-phenylethyl)benzamide |
Common Name | 2-Amino-N-phenethyl-benzamide |
Canonical SMILES (Daylight) | O=C(c1ccccc1N)NCCc1ccccc1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298969 |
ChemSpider ID | 631433 |
ChEMBL ID | 3326367 |
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, 10:16:14 (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