MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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

Data

Current Processing StateCompleted
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OTL
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID6451
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-10-30 01:50:52
Literature Reference

Topology History

Other conformers for this molecule (201-300 of 634)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (634)RMSD Matrix (634)

Molid  Formula  Iupac  Atoms  Charge  Curation > Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17397 None - 21 0 Manual N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
17288 None - 17 0 Manual N/A Compare with
17231 None - 27 0 Manual N/A Compare with
17347 None - 20 -2 Manual N/A Compare with
17230 None - 27 0 Manual N/A Compare with
17262 None - 17 0 Manual N/A Compare with
17273 None - 24 -1 Manual N/A Compare with
17290 None - 28 0 Manual N/A Compare with
17263 None - 17 0 Manual N/A Compare with
17256 None - 27 0 Manual N/A Compare with
17249 None - 23 -2 Manual N/A Compare with
17241 None - 26 -1 Manual N/A Compare with
17234 None - 26 0 Manual N/A Compare with
17421 None - 21 0 Manual N/A Compare with
17414 None - 24 1 Manual N/A Compare with
17406 None - 28 -1 Manual N/A Compare with
17399 None - 21 0 Manual N/A Compare with
17389 None - 18 0 Manual N/A Compare with
17374 None - 30 -1 Manual N/A Compare with
17364 None - 12 0 Manual N/A Compare with
17350 None - 15 0 Manual N/A Compare with
17332 None - 17 -2 Manual N/A Compare with
17317 None - 24 0 Manual N/A Compare with
17305 None - 23 0 Manual N/A Compare with
17229 None - 27 0 Manual N/A Compare with
2920 None - 27 1 Manual N/A Compare with
17239 None - 16 -1 Manual N/A Compare with
17237 None - 16 -1 Manual N/A Compare with
17236 None - 26 0 Manual N/A Compare with
17426 None - 34 1 Manual N/A Compare with
17424 None - 21 0 Manual N/A Compare with
17423 None - 21 0 Manual N/A Compare with
17420 None - 21 0 Manual N/A Compare with
17419 None - 21 0 Manual N/A Compare with
17417 None - 21 0 Manual N/A Compare with
17416 None - 24 1 Manual N/A Compare with
17412 None - 18 0 Manual N/A Compare with
17411 None - 18 0 Manual N/A Compare with
17409 None - 18 0 Manual N/A Compare with
17408 None - 28 -1 Manual N/A Compare with
17405 None - 28 -1 Manual N/A Compare with
17404 None - 16 -1 Manual N/A Compare with
17240 None - 16 -1 Manual N/A Compare with
17243 None - 26 -1 Manual N/A Compare with
17244 None - 26 -1 Manual N/A Compare with
2919 None - 52 -1 Manual N/A Compare with
17271 None - 18 0 Manual N/A Compare with
17268 None - 19 0 Manual N/A Compare with
17267 None - 19 0 Manual N/A Compare with
17265 None - 19 0 Manual N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
2672 None - 39 0 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
17259 None - 15 -1 Manual N/A Compare with
17258 None - 15 -1 Manual N/A Compare with
17255 None - 27 0 Manual N/A Compare with
17254 None - 27 0 Manual N/A Compare with
17252 None - 23 -2 Manual N/A Compare with
17251 None - 23 -2 Manual N/A Compare with
17247 None - 27 -2 Manual N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
17402 None - 16 -1 Manual N/A Compare with
17401 None - 16 -1 Manual N/A Compare with
17337 None - 18 0 Manual N/A Compare with
17334 None - 30 1 Manual N/A Compare with
17329 None - 17 -2 Manual N/A Compare with
17326 None - 25 0 Manual N/A Compare with
17322 None - 18 0 Manual N/A Compare with
17319 None - 24 0 Manual N/A Compare with
17313 None - 32 0 Manual N/A Compare with
17311 None - 25 -1 Manual N/A Compare with
17308 None - 23 0 Manual N/A Compare with
17307 None - 23 0 Manual N/A Compare with
17302 None - 25 0 Manual N/A Compare with
17299 None - 18 0 Manual N/A Compare with
17295 None - 9 -1 Manual N/A Compare with
17292 None - 28 0 Manual N/A Compare with
17285 None - 17 0 Manual N/A Compare with
17282 None - 23 0 Manual N/A Compare with
17278 None - 24 1 Manual N/A Compare with
17341 None - 23 -2 Manual N/A Compare with
17344 None - 23 -2 Manual N/A Compare with
17396 None - 24 -1 Manual N/A Compare with
17395 None - 24 -1 Manual N/A Compare with
17393 None - 24 -1 Manual N/A Compare with
17391 None - 18 0 Manual N/A Compare with
17386 None - 20 -2 Manual N/A Compare with
17383 None - 23 0 Manual N/A Compare with
17379 None - 28 -1 Manual N/A Compare with
17376 None - 30 -1 Manual N/A Compare with
17371 None - 18 -1 Manual N/A Compare with
17370 None - 18 -1 Manual N/A Compare with
17368 None - 29 0 Manual N/A Compare with
17366 None - 29 0 Manual N/A Compare with
17361 None - 12 0 Manual N/A Compare with
17358 None - 30 0 Manual N/A Compare with
17354 None - 23 0 Manual N/A Compare with
17352 None - 15 0 Manual N/A Compare with
17275 None - 24 -1 Manual N/A Compare with
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ATB Pipeline Setting

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.

Experimental Solvation Free Energies (0-0 of 0)