Molecule Type | heteromolecule |
Residue Name (RNME) | RL64 |
Formula | C10H18N5O2 |
IUPAC InChI Key | HLXHWXKSJPTCLP-PPSBICQBSA-N |
IUPAC InChI | InChI=1S/C10H19N5O2/c1-6(9(16)12-2)15-10(17)8(11)3-7-4-13-5-14-7/h4-8,14H,3H2,1-2,11H3,(H,12,16)(H,15,17)/t6-,7?,8-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](C(=O)NC)NC(=O)[C@@H]([NH3+])C[C@H]1C=[N]=C[NH+]1 |
Number of atoms | 35 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1190216 |
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 | 3:28:28 (hh:mm:ss) |
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