Molecule Type | nucleic acid |
Residue Name (RNME) | GTP |
Formula | C10H12N5O14P3 |
IUPAC InChI Key | YWEYIYDMHSLSIL-UUOKFMHZSA-N |
IUPAC InChI | InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1,11H2,(H,14,18)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@@H](CO[P@](=[O-])(O[P@](=[O-])(O[P@@](=O)(O)[O-])O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=C(N)NC2=O |
Number of atoms | 44 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 76 |
Tautomer Group ID | None |
PDB hetId | GTP |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 day, 13:46:06 (hh:mm:ss) |
Compare All Topologies (52)RMSD Matrix (52)
Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) | Compare |
---|---|---|---|---|---|---|---|
36066 | C10H12N5O14P3 | - | 44 | -4 | ATB | 26.310 | Compare with |
35687 | C10H12N5O14P3 | - | 44 | -4 | ATB | 14.104 | Compare with |
289537 | C10H12N5O14P3 | - | 44 | -4 | ATB | -3.393 | Compare with |
22061 | C10H12N5O14P3 | - | 44 | -4 | ATB | -46.865 | Compare with |
240151 | C10H12N5O14P3 | - | 44 | -4 | ATB | 4.308 | Compare with |
35786 | C10H12N5O14P3 | - | 44 | -4 | ATB | 8.865 | Compare with |
289817 | C10H12N5O14P3 | - | 44 | -4 | ATB | 15.034 | Compare with |
26084 | C10H12N5O14P3 | - | 44 | -4 | ATB | 31.685 | Compare with |
240161 | C10H12N5O14P3 | - | 44 | -4 | ATB | 14.667 | Compare with |
35915 | C10H12N5O14P3 | - | 44 | -4 | ATB | 13.550 | Compare with |
34815 | C10H12N5O14P3 | - | 44 | -4 | ATB | 21.144 | Compare with |
240194 | C10H12N5O14P3 | - | 44 | -4 | ATB | 22.790 | Compare with |
35923 | C10H12N5O14P3 | - | 44 | -4 | ATB | 19.138 | Compare with |
35661 | C10H12N5O14P3 | - | 44 | -4 | ATB | 8.848 | Compare with |
240208 | C10H12N5O14P3 | - | 44 | -4 | ATB | -1.537 | Compare with |
35929 | C10H12N5O14P3 | - | 44 | -4 | ATB | 12.759 | Compare with |
35664 | C10H12N5O14P3 | - | 44 | -4 | ATB | 1.970 | Compare with |
240212 | C10H12N5O14P3 | - | 44 | -4 | ATB | 1.120 | Compare with |
35937 | C10H12N5O14P3 | - | 44 | -4 | ATB | 21.205 | Compare with |
35670 | C10H12N5O14P3 | - | 44 | -4 | ATB | -1.149 | Compare with |
240230 | C10H12N5O14P3 | - | 44 | -4 | ATB | 2.854 | Compare with |
35944 | C10H12N5O14P3 | - | 44 | -4 | ATB | 9.508 | Compare with |
35674 | C10H12N5O14P3 | - | 44 | -4 | ATB | 24.484 | Compare with |
255462 | C10H12N5O14P3 | - | 44 | -4 | ATB | 11.894 | Compare with |
36063 | C10H12N5O14P3 | - | 44 | -4 | ATB | 41.260 | Compare with |
289534 | C10H12N5O14P3 | - | 44 | -4 | ATB | 14.676 | Compare with |
35685 | C10H12N5O14P3 | - | 44 | -4 | ATB | -3.338 | Compare with |
9132 | C10H12N5O14P3 | - | 44 | -4 | ATB | 11.921 | Compare with |
240140 | C10H12N5O14P3 | - | 44 | -4 | ATB | 17.631 | Compare with |
35766 | C10H12N5O14P3 | - | 44 | -4 | ATB | -26.891 | Compare with |
289808 | C10H12N5O14P3 | - | 44 | -4 | ATB | 27.119 | Compare with |
22218 | C10H12N5O14P3 | - | 44 | -4 | ATB | 8.761 | Compare with |
240157 | C10H12N5O14P3 | - | 44 | -4 | ATB | 1.359 | Compare with |
35790 | C10H12N5O14P3 | - | 44 | -4 | ATB | 22.237 | Compare with |
26270 | C10H12N5O14P3 | - | 44 | -4 | ATB | 5.456 | Compare with |
240170 | C10H12N5O14P3 | - | 44 | -4 | ATB | 12.330 | Compare with |
35918 | C10H12N5O14P3 | - | 44 | -4 | ATB | 5.195 | Compare with |
35659 | C10H12N5O14P3 | - | 44 | -4 | ATB | 17.726 | Compare with |
240197 | C10H12N5O14P3 | - | 44 | -4 | ATB | 11.784 | Compare with |
35924 | C10H12N5O14P3 | - | 44 | -4 | ATB | 39.268 | Compare with |
35662 | C10H12N5O14P3 | - | 44 | -4 | ATB | 12.217 | Compare with |
240209 | C10H12N5O14P3 | - | 44 | -4 | ATB | 8.338 | Compare with |
35932 | C10H12N5O14P3 | - | 44 | -4 | ATB | -17.609 | Compare with |
35666 | C10H12N5O14P3 | - | 44 | -4 | ATB | 1.891 | Compare with |
240214 | C10H12N5O14P3 | - | 44 | -4 | ATB | 15.708 | Compare with |
35941 | C10H12N5O14P3 | - | 44 | -4 | ATB | 27.084 | Compare with |
35672 | C10H12N5O14P3 | - | 44 | -4 | ATB | 8.240 | Compare with |
240233 | C10H12N5O14P3 | - | 44 | -4 | ATB | 0.622 | Compare with |
35947 | C10H12N5O14P3 | - | 44 | -4 | ATB | 12.002 | Compare with |
286742 | C10H12N5O14P3 | - | 44 | -4 | ATB | 17.845 | Compare with |
35675 | C10H12N5O14P3 | - | 44 | -4 | ATB | 12.973 | Compare with |
Molid | Formula | Iupac | Atoms | Charge | Curation |
---|---|---|---|---|---|
22061 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35924 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35662 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240194 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35918 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240161 | C10H12N5O14P3 | - | 44 | -4 | ATB |
303874 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35659 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35790 | C10H12N5O14P3 | - | 44 | -4 | ATB |
289817 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240151 | C10H12N5O14P3 | - | 44 | -4 | ATB |
360026 | C10H14N5O14P3 | - | 46 | -2 | ATB |
289537 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240140 | C10H12N5O14P3 | - | 44 | -4 | ATB |
350268 | C10H16N5O14P3 | - | 48 | 0 | ATB |
35687 | C10H12N5O14P3 | - | 44 | -4 | ATB |
255462 | C10H12N5O14P3 | - | 44 | -4 | ATB |
286742 | C10H12N5O14P3 | - | 44 | -4 | ATB |
36063 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35675 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240233 | C10H12N5O14P3 | - | 44 | -4 | ATB |
327558 | C10H16N5O14P3 | - | 48 | 2 | ATB |
32251 | C10H16N5O14P3 | - | 48 | 0 | ATB |
35944 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35672 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240214 | C10H12N5O14P3 | - | 44 | -4 | ATB |
324979 | C10H12N5O14P3 | - | 44 | -4 | ATB |
26270 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35937 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35670 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240209 | C10H12N5O14P3 | - | 44 | -4 | ATB |
22218 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35929 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35664 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240197 | C10H12N5O14P3 | - | 44 | -4 | ATB |
9132 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35923 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240170 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35661 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35915 | C10H12N5O14P3 | - | 44 | -4 | ATB |
302612 | C10H13N5O14P3 | - | 45 | -3 | ATB |
240157 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35786 | C10H12N5O14P3 | - | 44 | -4 | ATB |
289808 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35766 | C10H12N5O14P3 | - | 44 | -4 | ATB |
289534 | C10H12N5O14P3 | - | 44 | -4 | ATB |
36066 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35685 | C10H12N5O14P3 | - | 44 | -4 | ATB |
34815 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35947 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35674 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240230 | C10H12N5O14P3 | - | 44 | -4 | ATB |
29423 | C10H10N5O14P3 | - | 42 | -4 | ATB |
35941 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240212 | C10H12N5O14P3 | - | 44 | -4 | ATB |
324978 | C10H12N5O14P3 | - | 44 | -4 | ATB |
26084 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35932 | C10H12N5O14P3 | - | 44 | -4 | ATB |
35666 | C10H12N5O14P3 | - | 44 | -4 | ATB |
240208 | C10H12N5O14P3 | - | 44 | -4 | ATB |
305011 | C10H12N5O14P3 | - | 44 | -4 | Error |
35652 | C10H12N5O14P3 | - | 44 | -4 | Error |
35785 | C10H12N5O14P3 | - | 44 | -4 | Error |
35649 | C10H12N5O14P3 | - | 44 | -4 | Error |
35062 | C10H12N5O14P3 | - | 44 | -4 | Error |
323363 | C10H12N5O14P3 | - | 44 | 0 | Error |
320802 | C10H12N5O14P3 | - | 44 | 0 | Error |
305007 | C10H12N5O14P3 | - | 44 | 0 | Error |
35653 | C10H12N5O14P3 | - | 44 | -4 | Error |
363722 | C10H12N5O14P3 | - | 44 | 0 | Error |
35651 | C10H12N5O14P3 | - | 44 | -4 | Error |
240141 | C10H12N5O14P3 | - | 44 | -4 | Error |
357130 | C10H12N5O14P3 | - | 44 | 0 | Error |
268520 | C10H12N5O14P3 | - | 44 | -3 | Error |
35064 | C10H12N5O14P3 | - | 44 | -4 | Error |
253682 | C10H12N5O14P3 | - | 44 | -4 | Error |
332040 | C10H12N5O14P3 | - | 44 | -3 | Error |
327203 | C10H12N5O14P3 | - | 44 | 0 | Error |
35671 | C10H12N5O14P3 | - | 44 | -4 | Error |
323358 | C10H12N5O14P3 | - | 44 | 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.
Access to this feature is currently restricted