Molecule Type | heteromolecule |
Residue Name (RNME) | AXW |
Formula | C20H29FN4O |
IUPAC InChI Key | FTHLGBKMCONUGY-QFBILLFUSA-N |
IUPAC InChI | InChI=1S/C20H30FN4O/c1-14-8-17(25-20(22)9-14)10-16-12-24-13-19(16)26-7-6-23-11-15-4-2-3-5-18(15)21/h2-5,9,16,19H,6-8,10-13,22-24H2,1H3/t16-,19+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=CC(=[N]=C(C1)C[C@H]1C[NH2+]C[C@H]1OCC[NH2+]Cc1ccccc1F)N |
Number of atoms | 55 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 15210 |
PDB hetId | AXW |
Visibility | Public |
Molecule Tags |
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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 | 6:19:11 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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