| Molecule Type | nucleic acid |
| Residue Name (RNME) | ADP4 |
| Formula | C10H12N5O10P2 |
| IUPAC InChI Key | IXKCXKLQJZNVQF-KQYNXXCUSA-N |
| IUPAC InChI | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1,11H2,(H,21,22)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@@H]1[C@@H](CO[P@@](=[O-])(O[P@](=O)(O)[O-])O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
| Number of atoms | 39 |
| Net Charge | -3 |
| Forcefield | multiple |
| Molecule ID | 87 |
| Tautomer Group ID | None |
| PDB hetId | ADP |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 1:55:05 (hh:mm:ss) |
Compare All Topologies (13)RMSD Matrix (13)
| Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
|---|---|---|---|---|---|---|---|
| 36985 | C10H12N5O10P2 | - | 39 | -3 | ATB | -71.203 | Compare with |
| 551984 | C10H12N5O10P2 | - | 39 | -3 | ATB | -0.072 | Compare with |
| 6959 | C10H12N5O10P2 | - | 39 | -3 | ATB | -6.395 | Compare with |
| 21739 | C10H12N5O10P2 | - | 39 | -3 | ATB | 4.464 | Compare with |
| 22566 | C10H12N5O10P2 | - | 39 | -3 | ATB | -18.264 | Compare with |
| 24564 | C10H12N5O10P2 | - | 39 | -3 | ATB | 2.192 | Compare with |
| 30106 | C10H12N5O10P2 | - | 39 | -3 | ATB | 14.580 | Compare with |
| 460238 | C10H12N5O10P2 | - | 39 | -3 | ATB | -27.607 | Compare with |
| 9096 | C10H12N5O10P2 | - | 39 | -3 | ATB | 10.512 | Compare with |
| 22393 | C10H12N5O10P2 | - | 39 | -3 | ATB | -7.655 | Compare with |
| 22567 | C10H12N5O10P2 | - | 39 | -3 | ATB | -18.566 | Compare with |
| 26050 | C10H12N5O10P2 | - | 39 | -3 | ATB | -14.763 | Compare with |
| Molid | Formula | Iupac | Atoms | Charge | Curation |
|---|---|---|---|---|---|
| 458519 | C10H15N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 42 | 0 | ATB |
| 22567 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 368730 | C10H13N5O10P2 | - | 40 | -2 | ATB |
| 22393 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 18463 | C10H15N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 42 | 0 | ATB |
| 6959 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 36985 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 572297 | C10H15N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 42 | 0 | ATB |
| 551984 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 460175 | C10H13N5O10P2 | - | 40 | -2 | ATB |
| 24564 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 369419 | C10H13N5O10P2 | - | 40 | -2 | ATB |
| 22566 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 367554 | C10H14N5O10P2 | - | 41 | -1 | ATB |
| 21739 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 308025 | C10H13N5O10P2 | - | 40 | -2 | ATB |
| 9096 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 32222 | C10H15N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 42 | 0 | ATB |
| 568499 | C10H15N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 42 | 0 | ATB |
| 30106 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 460238 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 26050 | C10H12N5O10P2 | - | 39 | -3 | ATB |
| 360877 | C10H11N5O10P2 | - | 38 | 0 | Error |
| 306225 | C10H10N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 37 | -2 | Error |
| 30107 | C10H12N5O10P2 | - | 39 | -3 | Error |
| 30057 | C10H12N5O10P2 | - | 39 | -3 | Error |
| 28928 | C10H12N5O10P2 | - | 39 | -3 | Error |
| 460046 | C10H12N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 39 | 0 | Error |
| 72517 | C10H12N5O10P2 | - | 39 | -3 | Error |
| 28932 | C10H12N5O10P2 | - | 39 | -3 | Error |
| 460048 | C10H12N5O10P2 | [(2R,3S,4R,5R)-5-(6- ... | 39 | 0 | Error |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
