Molecule Type | heteromolecule |
Residue Name (RNME) | CHJU |
Formula | C20H19N7O7 |
IUPAC InChI Key | PNSMJUNHUGTWNP-YEYRRNOZSA-N |
IUPAC InChI | InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,12,14-15,17,19-20,29-31,33-34H,8,21H2,(H,23,25)(H,26,32)/b22-7+,24-13+/t12-,15?,17-,20+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CN1[C@@H](/C=N/c2ccc(cc2)[C@@H](/N=C(/C(O)O)\C#CC(O)O)O)CN=C2[C@H]1C(=O)N[C@@H](N2)N |
Number of atoms | 53 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 697861 |
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 | 15:26:32 (hh:mm:ss) |
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