Molecule Type | heteromolecule |
Residue Name (RNME) | ZJFG |
Formula | C15H22N2O17P2 |
IUPAC InChI Key | IRCHJKBHZBKJSK-OTJDQHBISA-N |
IUPAC InChI | InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(30-5)31-36(32-33-36)34-35(26,27)28-4-6-9(21)11(23)13(29-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24,36H,3-4H2,(H,26,27)(H,16,19,25)/t5-,6-,8-,9-,10+,11+,12-,13-,14+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=c1[nH]c(=O)n(cc1)[C@H]1O[C@H]([C@H](O)[C@H]1O)CO[P@@](=O)(O)OP1(OO1)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545776 |
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 | 1:52:10 (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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