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)MCH
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms5
Net Charge0
Forcefieldmultiple
Molecule ID1649
Tautomer Group IDNone
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2010-07-30 12:30:35
Literature ReferenceLink

Topology History

Other conformers for this molecule (201-300 of 633)

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 (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
6451 None - 27 0 Manual N/A Compare with
6458 None - 13 0 Manual N/A Compare with
6459 None - 16 0 Manual N/A Compare with
6460 None - 12 0 Manual N/A Compare with
6461 None - 15 0 Manual N/A Compare with
6870 None - 24 0 Manual* N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
7284 None - 71 1 Manual* N/A Compare with
8099 None - 3218 0 Manual* N/A Compare with
9371 None - 11 -2 Manual* N/A Compare with
9377 None - 12 -2 Manual* N/A Compare with
9411 None - 17 -2 Manual* N/A Compare with
9643 None - 103 1 Manual N/A Compare with
17145 None - 33 1 Manual N/A Compare with
17146 None - 33 1 Manual N/A Compare with
17147 None - 33 1 Manual N/A Compare with
17148 None - 33 1 Manual N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
17150 None - 16 -1 Manual N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
17152 None - 16 -1 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17154 None - 17 0 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17156 None - 17 0 Manual N/A Compare with
17157 None - 20 0 Manual N/A Compare with
17158 None - 20 0 Manual N/A Compare with
17159 None - 20 0 Manual N/A Compare with
17160 None - 20 0 Manual N/A Compare with
17161 None - 23 0 Manual N/A Compare with
17162 None - 23 0 Manual N/A Compare with
17163 None - 23 0 Manual N/A Compare with
17164 None - 23 0 Manual N/A Compare with
17165 None - 27 0 Manual N/A Compare with
17166 None - 27 0 Manual N/A Compare with
17167 None - 27 0 Manual N/A Compare with
17168 None - 27 0 Manual N/A Compare with
17169 None - 28 0 Manual N/A Compare with
17170 None - 28 0 Manual N/A Compare with
17171 None - 28 0 Manual N/A Compare with
17172 None - 28 0 Manual N/A Compare with
17173 None - 25 0 Manual N/A Compare with
17174 None - 25 0 Manual N/A Compare with
17175 None - 25 0 Manual N/A Compare with
17176 None - 25 0 Manual N/A Compare with
17177 None - 20 -1 Manual N/A Compare with
17178 None - 20 -1 Manual N/A Compare with
17179 None - 20 -1 Manual N/A Compare with
17180 None - 20 -1 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17182 None - 23 0 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17184 None - 23 0 Manual N/A Compare with
17185 None - 15 0 Manual N/A Compare with
17186 None - 15 0 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17188 None - 15 0 Manual N/A Compare with
17189 None - 44 0 Manual N/A Compare with
17190 None - 44 0 Manual N/A Compare with
17191 None - 44 0 Manual N/A Compare with
17192 None - 44 0 Manual N/A Compare with
17193 None - 28 0 Manual N/A Compare with
17194 None - 28 0 Manual N/A Compare with
17195 None - 28 0 Manual N/A Compare with
17196 None - 28 0 Manual N/A Compare with
17197 None - 26 1 Manual N/A Compare with
17198 None - 26 1 Manual N/A Compare with
17199 None - 26 1 Manual N/A Compare with
17200 None - 26 1 Manual N/A Compare with
17201 None - 33 1 Manual N/A Compare with
17202 None - 33 1 Manual N/A Compare with
17203 None - 33 1 Manual N/A Compare with
17204 None - 33 1 Manual N/A Compare with
17205 None - 18 0 Manual N/A Compare with
17206 None - 18 0 Manual N/A Compare with
17207 None - 18 0 Manual N/A Compare with
17208 None - 18 0 Manual N/A Compare with
17209 None - 27 -2 Manual N/A Compare with
17210 None - 27 -2 Manual N/A Compare with
17211 None - 27 -2 Manual N/A Compare with
17212 None - 27 -2 Manual N/A Compare with
17213 None - 29 0 Manual N/A Compare with
17214 None - 29 0 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17216 None - 29 0 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
17218 None - 31 1 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
17220 None - 31 1 Manual N/A Compare with
17221 None - 22 0 Manual N/A Compare with
17222 None - 22 0 Manual N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17224 None - 22 0 Manual N/A Compare with
17225 None - 20 0 Manual N/A Compare with
17226 None - 20 0 Manual N/A Compare with
17227 None - 20 0 Manual N/A Compare with
17228 None - 20 0 Manual N/A Compare with
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Conditions of Use

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)

Solvent  Experimental Value
(kJ.mol-1) > 		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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