C19H27N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K0UX
FormulaC19H27N5O4
IUPAC InChI Key
PNWBFJDZVXSWJX-KHQXVAFHSA-N
IUPAC InChI
InChI=1S/C19H29N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h7,10-12,14,18,21,25H,4-6,8-9,20H2,1-3H3/b21-7+/t12?,14-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=C[C@H]2C(=[N]=[C](=[N]=C2C=C1OC)N(CC/C=[NH]/[C@@H]([C@H]1CCCO1)O)C)N
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID700047
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time12:39:07 (hh:mm:ss)

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