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Property Description Error Message Cause Administrator Vapor Pressure (Pa) Water Solubility at 25° C (mg/L) Limitations Property prediction using CS ChemProp Pro has following limitations: • Single molecules with no more than 100 atoms. • Literature values for Partition Coefficients (LogP) and Henry's Law Constant are not available for all molecules. • Some atom arrangements are not parameterized for the fragmentation methods used to calculate the properties. Because of these limitations, the property prediction fails for some molecules. Error Messages The vapor pressure for the structure at 25° C. Prediction of the water solubility of the structure. If ChemProp Pro fails, one of the following error messages appears: Error Message Unparametrized fragment Cause A fragment in the molecule is unrecognized so no parameters exist for the property calculation. Data not in database Bad MDL Molfile format Invalid aggregate Too many molecules The literature values for this property are not in the database. The molecule is too large or complex, causing bad input data to be generated. A fragment in the molecule is unrecognized or there is more than one disjointed molecule or fragment. There is more than one molecule. Too many atoms There are more than 100 atoms. exceeded MDL Molfile size limit The input data generated for this molecule exceeds the maximum size limit. MM2 Server The MM2 server computes property predictions using the methods of molecular mechanics. For more information on MM2, see “Molecular Mechanics Theory in Brief ” on page 131 and ‘MM2 and MM3 Computations” Out of memory failure There is insufficient memory for the calculation. 208•SAR Descriptors CambridgeSoft MM2 Server
The MM2 server provides the following property calculations: Property Description Property Bending Energy (kcal/mol) Charge-Charge Energy (kcal/mol) Charge-Dipole Energy (kcal/mol) Dipole Moment (Debye) Dipole-Dipole Energy (kcal/mol) Non-1,4 van der Waals Energy (kcal/mol) Description The sum of the angle-bending terms of the force-field equation. The sum of the electrostatic energy representing the pairwise interaction of charged atoms. The sum of the electrostatic energy terms resulting from interaction of a dipole and charged species. Molecular dipole moment. The sum of the electrostatic energy terms resulting from interaction of two dipoles. The sum of pairwise van der Waals interaction energy terms for atoms separated by more than 3 chemical bonds. Torsion Energy (kcal/mol) Total Energy (kcal/mol) van der Waals Energy (kcal/mol) MOPAC Server The sum of the dihedral bond rotational energy term of the force-field equation. The sum of all terms the the force-field equation. The MOPAC server calculates property predictions based on semi-empirical computational methods. For more information, see “The Semi-empirical Methods” on page 142 and “Running MOPAC Jobs” on page 174 The MOPAC server provides the following property calculations: Property Alpha Coefficients Beta Coefficients The sum of pairwise van der Waals interaction energy terms for atoms separated by exactly 3 chemical bonds. Description First order polarizability coefficients. Second order polarizability coefficients. Stretch-Bend Energy (kcal/mol) The sum of the stretchbend coupling terms of the force-field equation. Dipole (Debye) Molecular dipole moment. ChemOffice 2005/Chem3D SAR Descriptors • 209 MOPAC Server
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computer, except as provided below.
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Q: IS IT OK TO COPY MY COLLEAGUE’
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A Guide to CambridgeSoft Manuals An
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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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Administrator Connection Table . .
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Administrator Specifying Properties
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CAMBRIDGESOFT ChemOffice Desktop to
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KNOWLEDGE 21CFR11 Compliance Electr
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RESEARCH & Registration System Chem
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RESEARCH & CombiChem Enterprise Des
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CHEMICAL ChemACX Database Available
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CHEMICAL The Merck Index Chemistry
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CHEMICAL Chemical Databases Referen
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CONSULTING & Consulting & Services
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CS Software Problem Report For fast
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