C20H29F2N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OHR7
FormulaC20H29F2N3O3
IUPAC InChI Key
OGEPJJMBAJYIOM-YCJBILRDSA-N
IUPAC InChI
InChI=1S/C20H29F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h11-14,16-18,23H,1-10H2,(H,27,28)/t12-,13+,14-,16+,17-,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
F[C@@H]1CC[C@@H](CC1)N1C=C(C(=O)O)C(=O)[C@@H]2[C@@H]1C[C@H]([C@@H](C2)F)N1CCNCC1
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID1653484
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:03:40 (hh:mm:ss)

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