C23H24N5O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CPTO
FormulaC23H24N5O5
IUPAC InChI Key
JVZFIBLGQQAZHU-OKKPIIHCSA-N
IUPAC InChI
InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-14,21H,7-10,24H2,1-2H3/t14?,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC2=[N]=[C](=N[C@H]([C@@H]2C=C1OC)N)N1CCN(CC1)C(=O)C1=COc2c(O1)cccc2
Number of atoms57
Net Charge-1
Forcefieldmultiple
Molecule ID699060
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time19:29:07 (hh:mm:ss)

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