C10H12N5O14P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typenucleic acid
Residue Name (RNME)GTP
FormulaC10H12N5O14P3
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 atoms44
Net Charge-4
Forcefieldmultiple
Molecule ID76
PDB hetId GTP
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

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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) 1000 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

Data

Current Processing StateCompleted
Total Processing Time1 day, 13:46:06 (hh:mm:ss)

Other conformers for this molecule (1-51 of 51)

Compare All Topologies (52)RMSD Matrix (52)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
35664 C10H12N5O14P3 - 44 -4 ATB 1.970 Compare with
240212 C10H12N5O14P3 - 44 -4 ATB 1.120 Compare with
35659 C10H12N5O14P3 - 44 -4 ATB 17.726 Compare with
240197 C10H12N5O14P3 - 44 -4 ATB 11.784 Compare with
26084 C10H12N5O14P3 - 44 -4 ATB 31.685 Compare with
240161 C10H12N5O14P3 - 44 -4 ATB 14.667 Compare with
9132 C10H12N5O14P3 - 44 -4 ATB 11.921 Compare with
240140 C10H12N5O14P3 - 44 -4 ATB 17.631 Compare with
35947 C10H12N5O14P3 - 44 -4 ATB 12.002 Compare with
35937 C10H12N5O14P3 - 44 -4 ATB 21.205 Compare with
35924 C10H12N5O14P3 - 44 -4 ATB 39.268 Compare with
35915 C10H12N5O14P3 - 44 -4 ATB 13.550 Compare with
35766 C10H12N5O14P3 - 44 -4 ATB -26.891 Compare with
289808 C10H12N5O14P3 - 44 -4 ATB 27.119 Compare with
35675 C10H12N5O14P3 - 44 -4 ATB 12.973 Compare with
286742 C10H12N5O14P3 - 44 -4 ATB 17.845 Compare with
35670 C10H12N5O14P3 - 44 -4 ATB -1.149 Compare with
240230 C10H12N5O14P3 - 44 -4 ATB 2.854 Compare with
35662 C10H12N5O14P3 - 44 -4 ATB 12.217 Compare with
240209 C10H12N5O14P3 - 44 -4 ATB 8.338 Compare with
34815 C10H12N5O14P3 - 44 -4 ATB 21.144 Compare with
240194 C10H12N5O14P3 - 44 -4 ATB 22.790 Compare with
22218 C10H12N5O14P3 - 44 -4 ATB 8.761 Compare with
240157 C10H12N5O14P3 - 44 -4 ATB 1.359 Compare with
36066 C10H12N5O14P3 - 44 -4 ATB 26.310 Compare with
35944 C10H12N5O14P3 - 44 -4 ATB 9.508 Compare with
35932 C10H12N5O14P3 - 44 -4 ATB -17.609 Compare with
35923 C10H12N5O14P3 - 44 -4 ATB 19.138 Compare with
35790 C10H12N5O14P3 - 44 -4 ATB 22.237 Compare with
35687 C10H12N5O14P3 - 44 -4 ATB 14.104 Compare with
289537 C10H12N5O14P3 - 44 -4 ATB -3.393 Compare with
35674 C10H12N5O14P3 - 44 -4 ATB 24.484 Compare with
255462 C10H12N5O14P3 - 44 -4 ATB 11.894 Compare with
35666 C10H12N5O14P3 - 44 -4 ATB 1.891 Compare with
240214 C10H12N5O14P3 - 44 -4 ATB 15.708 Compare with
35661 C10H12N5O14P3 - 44 -4 ATB 8.848 Compare with
240208 C10H12N5O14P3 - 44 -4 ATB -1.537 Compare with
26270 C10H12N5O14P3 - 44 -4 ATB 5.456 Compare with
240170 C10H12N5O14P3 - 44 -4 ATB 12.330 Compare with
22061 C10H12N5O14P3 - 44 -4 ATB -46.865 Compare with
240151 C10H12N5O14P3 - 44 -4 ATB 4.308 Compare with
36063 C10H12N5O14P3 - 44 -4 ATB 41.260 Compare with
35941 C10H12N5O14P3 - 44 -4 ATB 27.084 Compare with
35929 C10H12N5O14P3 - 44 -4 ATB 12.759 Compare with
35918 C10H12N5O14P3 - 44 -4 ATB 5.195 Compare with
35786 C10H12N5O14P3 - 44 -4 ATB 8.865 Compare with
289817 C10H12N5O14P3 - 44 -4 ATB 15.034 Compare with
35685 C10H12N5O14P3 - 44 -4 ATB -3.338 Compare with
289534 C10H12N5O14P3 - 44 -4 ATB 14.676 Compare with
35672 C10H12N5O14P3 - 44 -4 ATB 8.240 Compare with
240233 C10H12N5O14P3 - 44 -4 ATB 0.622 Compare with
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Similar compounds (1-80 of 80)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
286742 C10H12N5O14P3 - 44 -4 ATB
9132 C10H12N5O14P3 - 44 -4 ATB
35923 C10H12N5O14P3 - 44 -4 ATB
36063 C10H12N5O14P3 - 44 -4 ATB
35662 C10H12N5O14P3 - 44 -4 ATB
240194 C10H12N5O14P3 - 44 -4 ATB
35685 C10H12N5O14P3 - 44 -4 ATB
302612 C10H13N5O14P3 - 45 -3 ATB
324979 C10H12N5O14P3 - 44 -4 ATB
35790 C10H12N5O14P3 - 44 -4 ATB
29423 C10H10N5O14P3 - 42 -4 ATB
35941 C10H12N5O14P3 - 44 -4 ATB
240157 C10H12N5O14P3 - 44 -4 ATB
35672 C10H12N5O14P3 - 44 -4 ATB
240214 C10H12N5O14P3 - 44 -4 ATB
289537 C10H12N5O14P3 - 44 -4 ATB
35766 C10H12N5O14P3 - 44 -4 ATB
22218 C10H12N5O14P3 - 44 -4 ATB
35929 C10H12N5O14P3 - 44 -4 ATB
240140 C10H12N5O14P3 - 44 -4 ATB
35666 C10H12N5O14P3 - 44 -4 ATB
240208 C10H12N5O14P3 - 44 -4 ATB
327558 C10H16N5O14P3 - 48 2 ATB
240233 C10H12N5O14P3 - 44 -4 ATB
35918 C10H12N5O14P3 - 44 -4 ATB
34815 C10H12N5O14P3 - 44 -4 ATB
35947 C10H12N5O14P3 - 44 -4 ATB
35661 C10H12N5O14P3 - 44 -4 ATB
240170 C10H12N5O14P3 - 44 -4 ATB
35675 C10H12N5O14P3 - 44 -4 ATB
289817 C10H12N5O14P3 - 44 -4 ATB
324978 C10H12N5O14P3 - 44 -4 ATB
35786 C10H12N5O14P3 - 44 -4 ATB
26270 C10H12N5O14P3 - 44 -4 ATB
35937 C10H12N5O14P3 - 44 -4 ATB
240151 C10H12N5O14P3 - 44 -4 ATB
240212 C10H12N5O14P3 - 44 -4 ATB
289534 C10H12N5O14P3 - 44 -4 ATB
350268 C10H16N5O14P3 - 48 0 ATB
35687 C10H12N5O14P3 - 44 -4 ATB
255462 C10H12N5O14P3 - 44 -4 ATB
22061 C10H12N5O14P3 - 44 -4 ATB
35924 C10H12N5O14P3 - 44 -4 ATB
36066 C10H12N5O14P3 - 44 -4 ATB
35664 C10H12N5O14P3 - 44 -4 ATB
240197 C10H12N5O14P3 - 44 -4 ATB
303874 C10H12N5O14P3 - 44 -4 ATB
35915 C10H12N5O14P3 - 44 -4 ATB
32251 C10H16N5O14P3 - 48 0 ATB
35944 C10H12N5O14P3 - 44 -4 ATB
35659 C10H12N5O14P3 - 44 -4 ATB
240161 C10H12N5O14P3 - 44 -4 ATB
35674 C10H12N5O14P3 - 44 -4 ATB
240230 C10H12N5O14P3 - 44 -4 ATB
289808 C10H12N5O14P3 - 44 -4 ATB
360026 C10H14N5O14P3 - 46 -2 ATB
26084 C10H12N5O14P3 - 44 -4 ATB
35932 C10H12N5O14P3 - 44 -4 ATB
35670 C10H12N5O14P3 - 44 -4 ATB
240209 C10H12N5O14P3 - 44 -4 ATB
305011 C10H12N5O14P3 - 44 -4 Error Error
332040 C10H12N5O14P3 - 44 -3 Error Error
253682 C10H12N5O14P3 - 44 -4 Error Error
35062 C10H12N5O14P3 - 44 -4 Error Error
35653 C10H12N5O14P3 - 44 -4 Error Error
323358 C10H12N5O14P3 - 44 0 Error Error
357130 C10H12N5O14P3 - 44 0 Error Error
35649 C10H12N5O14P3 - 44 -4 Error Error
268520 C10H12N5O14P3 - 44 -3 Error Error
305007 C10H12N5O14P3 - 44 0 Error Error
363722 C10H12N5O14P3 - 44 0 Error Error
35652 C10H12N5O14P3 - 44 -4 Error Error
35671 C10H12N5O14P3 - 44 -4 Error Error
320802 C10H12N5O14P3 - 44 0 Error Error
35064 C10H12N5O14P3 - 44 -4 Error Error
327203 C10H12N5O14P3 - 44 0 Error Error
323363 C10H12N5O14P3 - 44 0 Error Error
35785 C10H12N5O14P3 - 44 -4 Error Error
35651 C10H12N5O14P3 - 44 -4 Error Error
240141 C10H12N5O14P3 - 44 -4 Error Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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