C19H24N5O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IP0C
FormulaC19H24N5O4
IUPAC InChI Key
ZIWWNYLNKURNSZ-CEVXWFTNSA-N
IUPAC InChI
InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-5,7,10-12,14,17-18,25H,6,8-9,20H2,1-2H3/t12?,14-,17+,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC2=[N]=[C](=N[C@H]([C@@H]2C=C1OC)N)N1CCN(C=C1)[C@@H]([C@H]1OCC=C1)O
Number of atoms52
Net Charge-1
Forcefieldmultiple
Molecule ID698509
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time16:29:07 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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