C19H26N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LOUP
FormulaC19H26N3O
IUPAC InChI Key
XKEZYDVMHKGUTB-FRFSOERESA-N
IUPAC InChI
InChI=1S/C19H26N3O/c1-11(2)22-10-12-8-17-15(7-13(19(20)23)9-21(17)3)14-5-4-6-16(22)18(12)14/h4-6,10-11,13,15,17,21H,7-9H2,1-3H3,(H2,20,23)/t13-,15-,17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1C[C@@H](C[C@H]2[C@H]1Cc1cn(c3c1c2ccc3)C(C)C)C(=O)N
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2048766
ChEMBL ID 160934
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:58:02 (hh:mm:ss)

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