Molecule Type | heteromolecule |
Residue Name (RNME) | 44OQ |
Formula | C9H12N3O7PS |
IUPAC InChI Key | RLJHUPRUADNEQV-NKWVEPMBSA-N |
IUPAC InChI | InChI=1S/C9H12N3O7PS/c10-5-1-2-12(8(13)11-5)6-4-21-7(19-6)3-18-20(16,17)9(14)15/h1-2,6-7H,3-4,10H2,(H,14,15)(H,16,17)/t6-,7+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC1=[N]=[C](=O)N(C=C1)[C@@H]1CS[C@@H](O1)CO[P@](=O)(C(=O)O)O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 230841 |
ChEMBL ID | 73611 |
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, 10:22:12 (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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