Chem3D 8.0 Manual - CambridgeSoft

PropertyDescriptionError MessageCauseAdministratorVapor Pressure (Pa)Water Solubility at25° C (mg/L)LimitationsProperty prediction using CS ChemProp Pro hasfollowing limitations:• Single molecules with no more than 100 atoms.• Literature values for Partition Coefficients(LogP) and Henry's Law Constant are notavailable for all molecules.• Some atom arrangements are not parameterizedfor the fragmentation methods used to calculatethe properties.Because of these limitations, the property predictionfails for some molecules.Error MessagesThe vapor pressure for thestructure at 25° C.Prediction of the watersolubility of the structure.If ChemProp Pro fails, one of the following errormessages appears:Error MessageUnparametrizedfragmentCauseA fragment in the moleculeis unrecognized so noparameters exist for theproperty calculation.Data not in database The literature values for thisproperty are not in thedatabase.Bad MDL MolfileformatInvalid aggregateToo manymoleculesThe molecule is too large orcomplex, causing bad inputdata to be generated.A fragment in the moleculeis unrecognized or there ismore than one disjointedmolecule or fragment.There is more than onemolecule.Too many atoms There are more than 100atoms.exceeded MDLMolfile size limitThe input data generated forthis molecule exceeds themaximum size limit.MM2 ServerThe MM2 server computes property predictionsusing the methods of molecular mechanics. Formore information on MM2, see ‘Chapter 9:Computation Concepts” and “Chapter 10: MM2Computations.”Out of memoryfailureThere is insufficient memoryfor the calculation.190 • Chapter 14: SAR Descriptors CambridgeSoftMM2 Server