Molecule Type | nucleic acid |
Residue Name (RNME) | EAP7 |
Formula | C21H26N7O14P2 |
IUPAC InChI Key | QJEFCZMRPYZELJ-NNYOXOHSSA-N |
IUPAC InChI | InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(38-21)6-36-44(39-40-44)41-43(34,42-44)35-5-10-13(29)15(31)20(37-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6,22H2,(H2,23,33)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC1=[N]=[CH]=[N]=C2N([C@H]3[C@H](O)[C@@H]([C@H](O3)COP34(OO3)O[P@](=O)(O4)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=C(CC=C3)C(=O)N)O)C=[N]=C12 |
Number of atoms | 70 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 313997 |
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 | 2:52:05 (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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