Molecule Type | heteromolecule |
Residue Name (RNME) | I6UX |
Formula | C13H22N8O4 |
IUPAC InChI Key | ARAKBFXBXIGWNO-OYNCUSHFSA-N |
IUPAC InChI | InChI=1S/C13H23N8O4/c1-7(11(23)14-4)18-13(25)10(5-21-16-6-15-20-21)19-12(24)8(2)17-9(3)22/h6-8,10,20H,5H2,1-4H3,(H,14,23)(H,17,22)(H,18,25)(H,19,24)/t7-,8-,10+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)CN1NN=[CH]=N1)C |
Number of atoms | 47 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1210737 |
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 | 3 days, 12:10:37 (hh:mm:ss) |
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