Molecule Type | heteromolecule |
Residue Name (RNME) | M0IH |
Formula | C16H15FN4O4 |
IUPAC InChI Key | OMIABPPKPMBPEN-SECBINFHSA-N |
IUPAC InChI | InChI=1S/C16H15FN4O4/c1-2-20-7-11(16(24)25)13(23)10-5-12(17)15(19-14(10)20)21-4-3-9(6-21)18-8-22/h2,5,7-9H,1,3-4,6H2,(H,18,22)(H,24,25)/t9-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CN[C@@H]1CCN(C1)[C]1=[N]=c2n(C=C)cc(c(=O)c2=CC=1F)C(=O)O |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1164073 |
ChEMBL ID | 38188 |
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 | 7:58:00 (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