Molecule Type | heteromolecule |
Residue Name (RNME) | 06U |
Formula | C22H23N5O |
IUPAC InChI Key | QVBUGDDQLLGFKC-KTQQKIMGSA-N |
IUPAC InChI | InChI=1S/C22H25N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7,9-14,19H,4,8,23-24H2,1-3H3/t14-,19?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(cc(c1)C1=CC=[N]=CC1)[C@H](C#C[C@@H]1C(=[N]=[C](=[N]=C1CC)N)N)C |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 12404 |
PDB hetId | 06U |
Visibility | Public |
Molecule Tags | alkyne |
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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 | 0:23:19 (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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