Molecule Type | heteromolecule |
Residue Name (RNME) | X5A4 |
Formula | C10H15N5O5 |
IUPAC InChI Key | VNLXJXLJRGIZTH-VUVFZTIZSA-N |
IUPAC InChI | InChI=1S/C10H19N5O5/c11-5-6(3(17)1-13-12)14-15-7(5)10-9(19)8(18)4(2-16)20-10/h4-5,7-10,13,15-16,18-19H,1-2,11-12H2/t4-,5?,7+,8-,9-,10+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(CNN)C1=NN[C@@H]([C@@H]1N)[C@H]1[C@@H]([C@H](O)[C@H](O1)CO)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342167 |
ChEMBL ID | 3144074 |
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 | 1 day, 5:26:03 (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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