Molecule Type | heteromolecule |
Residue Name (RNME) | FRET |
Formula | C13H19N2O |
IUPAC InChI Key | GXHGWODTYOTGNQ-GFCCVEGCSA-N |
IUPAC InChI | InChI=1S/C13H19N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16)/t12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@H]1CCCC[NH2]1)NCc1ccccc1 |
Number of atoms | 35 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 267113 |
ChEMBL ID | 94038 |
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 | 34 days, 22:59:59 (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