Molecule Type | heteromolecule |
Residue Name (RNME) | UHOC |
Formula | C11H18N5O14P3 |
IUPAC InChI Key | DQCXIHJTRRFEHI-XXWJQXOGSA-N |
IUPAC InChI | InChI=1S/C11H22N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4-7,10,15,17-18H,2-3,12H2,1H3,(H,14,19)(H,23,24)(H,25,26)(H2,20,21,22)/t4-,5?,6-,7-,10-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)N1C[NH]([C@@H]2C1=[N]=C(N)NC2=O)C |
Number of atoms | 51 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 850812 |
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 | 0:08:03 (hh:mm:ss) |
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