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 |
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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 | 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 |
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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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