Molecule Type | heteromolecule |
Residue Name (RNME) | F3K6 |
Formula | C29H31N8O7P |
IUPAC InChI Key | ZHXYBBZDMZQQKA-NHIZFBCCSA-N |
IUPAC InChI | InChI=1S/C29H33N8O7P/c1-36(21-12-8-19(9-13-21)5-3-2-4-18-6-10-20(30)11-7-18)15-23(38)32-14-22-25(39)26(44-45(40,41)42)29(43-22)37-17-35-24-27(31)33-16-34-28(24)37/h2-13,16-17,22,25-26,29,39H,14-15,30-31H2,1H3,(H,32,38)(H2,40,41,42)/b4-2+,5-3+/t22-,25-,26-,29-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(CN(c1ccc(cc1)/C=C/C=C/c1ccc(cc1)N)C)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
Number of atoms | 76 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 304147 |
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 | 6:44:10 (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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