Molecule Type | heteromolecule |
Residue Name (RNME) | Z974 |
Formula | C16H16N4O2 |
IUPAC InChI Key | OAGWNFSAIVYMSD-HOCLYGCPSA-N |
IUPAC InChI | InChI=1S/C16H19N4O2/c1-20(2)10-4-5-12-14(8-10)22-16(19-12)11-7-9(15(17)18)3-6-13(11)21/h3-8,14,16,21H,17-18H2,1-2H3/t14-,16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(C1=C[C@H]2C(=N[C@@H](O2)c2cc(ccc2O)C(=[NH2])N)C=C1)C |
Number of atoms | 38 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568787 |
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 | 23:38:42 (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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