Molecule Type | heteromolecule |
Residue Name (RNME) | RED7 |
Formula | C10H12N5O6PS |
IUPAC InChI Key | JXZBNAJGOJEQPZ-UUOKFMHZSA-N |
IUPAC InChI | InChI=1S/C10H12N5O6PS/c11-10-14-4-7(12-2-13-8(4)23)15(10)9-5(16)6-3(20-9)1-19-22(17,18)21-6/h2-3,5-6,9,16H,1,11H2,(H,13,23)(H,17,18)/t3-,5-,6-,9-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@H]2O[C@H]1N1C(=[N]=[C]2=[C]1=[N]=CNC2=S)N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342103 |
ChEMBL ID | 3142438 |
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 | 2 days, 0:26:05 (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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