Molecule Type | heteromolecule |
Residue Name (RNME) | N16U |
Formula | C15H14N2O4 |
IUPAC InChI Key | OVIJCYSXQVCRCI-BONVTDFDSA-N |
IUPAC InChI | InChI=1S/C15H14N2O4/c18-13(11-3-1-5-20-11)16-15-7-10(15)8-17(9-15)14(19)12-4-2-6-21-12/h1-6,10H,7-9H2,(H,16,18)/t10-,15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1ccco1)N[C@]12CN(C[C@@H]2C1)C(=O)c1ccco1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 345949 |
ChEMBL ID | 3440559 |
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, 7:10:03 (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