Molecule Type | heteromolecule |
Residue Name (RNME) | JFDA |
Formula | C33H35N10O5 |
IUPAC InChI Key | PBFCMHWTWVDULH-JVQLRCCLSA-N |
IUPAC InChI | InChI=1S/C33H38N10O5/c1-41(25-12-8-22(9-13-25)5-3-2-4-21-6-10-23(34)11-7-21)15-14-24-16-42(40-39-24)17-26-30(47-18-27(44)45)29(46)33(48-26)43-20-38-28-31(35)36-19-37-32(28)43/h2-13,19-20,26,29-30,33,40,46H,14-18,34-35H2,1H3,(H,44,45)/b4-2+,5-3+/t26-,29-,30-,33-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CO[C@@H]1[C@@H](CN2NN=C(C2)CCN(c2ccc(cc2)/C=C/C=C/c2ccc(cc2)N)C)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O |
Number of atoms | 83 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 307303 |
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 | 0:08:19 (hh:mm:ss) |
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