Molecule Type | heteromolecule |
Residue Name (RNME) | PDNA |
Formula | C12H13N2O4PS |
IUPAC InChI Key | UFBXPSQCARBPQA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H14N2O4PS/c1-7(2)5-9-12(14-10(6-13)20-9)8-3-4-11(18-8)19(15,16)17/h3-4,7,9H,5H2,1-2H3,(H2,15,16,17) |
IUPAC Name | |
Common Name | [5-(2-Cyano-5-isobutyl-1,3-thiazol-4-yl)-2-furyl]phosphonicacid |
Canonical SMILES (Daylight) | CC(CC1=[C](=[N]=C(S1)C#N)c1ccc(o1)P(=O)(O)O)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249606 |
ChemSpider ID | 26391497 |
ChEMBL ID | 1649985 |
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, 4:54:22 (hh:mm:ss) |
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