Molecule Type | nucleic acid |
Residue Name (RNME) | 2WET |
Formula | C9H12N3O20P5 |
IUPAC InChI Key | YRWQNQQWCXTBQQ-XVFCMESISA-N |
IUPAC InChI | InChI=1S/C9H18N3O20P5/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(28-8)3-27-34(19,20)30-36(23,24)32-37(25,26)31-35(21,22)29-33(16,17)18/h1-2,4,6-8,13-14H,3,10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O)O)O[C@H]([C@@H]1O)N1C=CC(=[N]=[C]1=O)N |
Number of atoms | 49 |
Net Charge | -6 |
Forcefield | multiple |
Molecule ID | 479143 |
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, 1:49:15 (hh:mm:ss) |
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