C18H21FN5O4 | 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 Time0:13:22 (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)GDQ2
FormulaC18H21FN5O4
IUPAC InChI Key
ZXPHHARGJOJZBT-LKFCYVNXSA-N
IUPAC InChI
InChI=1S/C18H24FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h7,9-10,14,21-22H,2-6,8,20H2,1H3,(H,26,27)/t9-,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CON[C@@H]1CN(C[C@@H]1CN)C1=C(F)Cc2c(N1)n(cc(c2=O)C(=O)O)C1CC1
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID1109813
Visibility Public
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