C20H25N2O6 | MD Topology | NMR | X-Ray

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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) 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.
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Data

Current Processing StateTemplate
Total Processing Time0:05:06 (hh:mm:ss)
Error recordedSemi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED (seems to only fail on step 1)

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V3M5
FormulaC20H25N2O6
IUPAC InChI Key
RQUOHNJCIHRNLA-OKIIPRKCSA-N
IUPAC InChI
InChI=1S/C20H27N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,16,18,24-26H,10H2,1-5H3/b20-17-/t16-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H]1C(=[N]=C(/C(=C(/OCC(C)C)\O)/[C@H]1c1ccccc1N(O)O)C)C
Number of atoms53
Net Charge1
Forcefieldmultiple
Molecule ID607173
Visibility Public
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