Molecule Type | heteromolecule |
Residue Name (RNME) | D6TA |
Formula | C29H35N11O10P |
IUPAC InChI Key | YRSLPWRJIQPIEU-MIDJTRTESA-N |
IUPAC InChI | InChI=1S/C29H38N11O10P/c30-23-19-24(35-11-34-23)40(12-36-19)28-22(50-51(46,47)48)20(42)21(49-28)27(45)33-7-8-39(13-1-4-31-5-2-13)29-37-25(43)18(26(44)38-29)16-9-14(41)10-17-15(16)3-6-32-17/h3,6,9-13,18,20-22,27-28,32-33,41-45H,1-2,4-5,7-8,30-31H2,(H2,46,47,48)/t20-,21+,22+,27-,28-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]([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)c1cc(O)cc2c1cc[nH]2)C1CC[NH2+]CC1 |
Number of atoms | 86 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 331983 |
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 | 4:48:09 (hh:mm:ss) |
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