Molecule Type | heteromolecule |
Residue Name (RNME) | J1PA |
Formula | C26H38N10O12P |
IUPAC InChI Key | PHTCXIDJGYTDKE-IJKRHFPLSA-N |
IUPAC InChI | InChI=1S/C26H39N10O12P/c1-10(2)23(41)33-12(4)25(43)34-11(3)24(42)29-6-15(37)35-16(21(28)40)13(5)48-49(44,45)46-7-14-18(38)19(39)26(47-14)36-9-32-17-20(27)30-8-31-22(17)36/h8-9,11-14,16,18-19,26,38-39H,1,6-7,27H2,2-5H3,(H2,28,40)(H,29,42)(H,33,41)(H,34,43)(H,35,37)(H,44,45)/t11-,12-,13+,14+,16-,18-,19+,26+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@@H]([C@H](O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)C)C(=O)N)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=C)C)C)C |
Number of atoms | 87 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 548084 |
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 | 0:09:15 (hh:mm:ss) |
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