Molecule Type | heteromolecule |
Residue Name (RNME) | EDUE |
Formula | C23H24N5O5 |
IUPAC InChI Key | NNQAEYNYRNMQKY-WWGYGDJHSA-N |
IUPAC InChI | InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-14,21-23,26,29H,24H2,1-2H3/t14?,21-,22-,23-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC1=CC2=N[C@H](N[C@H]([C@@H]2C=C1OC)N)n1ccn(cc1)[C@@H](C1=COc2c(O1)cccc2)O |
Number of atoms | 57 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 699059 |
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 | 1 day, 2:41:07 (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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