Molecule Type | heteromolecule |
Residue Name (RNME) | 1XX1 |
Formula | C27H32N10O10P |
IUPAC InChI Key | PDELLAJIMIYUMA-WWMMDOJLSA-N |
IUPAC InChI | InChI=1S/C27H35N10O10P/c28-21-17-22(32-11-31-21)37(12-33-17)26-20(47-48(43,44)45)18(39)19(46-26)25(42)30-9-10-36(14-5-7-29-8-6-14)27-34-23(40)16(24(41)35-27)13-1-3-15(38)4-2-13/h1-4,11-12,14,16,18-20,26,38-41H,5-10,28-29H2,(H,30,42)(H2,43,44,45)/t18-,19+,20+,26-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@H]1O[C@H]([C@H]([C@@H]1O)O[P@@](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)NCCN([C]1=[N]=C(O)[C@H](C(=[N]=1)O)c1ccc(cc1)O)C1CC[NH2+]CC1 |
Number of atoms | 80 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 330881 |
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 | 3:24:09 (hh:mm:ss) |
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