C23H29FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FIWK
FormulaC23H29FN4O2
IUPAC InChI Key
CEBOAJZHNCUJEY-RDBJHZDPSA-N
IUPAC InChI
InChI=1S/C23H29FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h4-7,9,11,14,16,22-23,26-27,29H,1-3,8,10,12-13,25H2/b18-9-/t16-,22+,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cc2ON[C@@H](c2cc1)[C@@H]1CC[NH](C=C1)C/C=C\1/C(=C)[NH2]C2=CCCCN2[C@H]1O
Number of atoms59
Net Charge2
Forcefieldmultiple
Molecule ID698371
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time14:29:05 (hh:mm:ss)

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