Molecule Type | heteromolecule |
Residue Name (RNME) | 5WB |
Formula | C18H22N4O4 |
IUPAC InChI Key | HBYXFTNANNMWLL-ZGTCLIOFSA-N |
IUPAC InChI | InChI=1S/C18H23N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,12-13H,19-20H2,1-5H3/t12?,13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H](c1cc(OC)c(c(c1)OC)OC)C#C[C@H]1C(=[N]=[C](=[N]=C1N)N)C |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 13607 |
PDB hetId | 5WB |
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 | 2 days, 22:59:11 (hh:mm:ss) |
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