C15H19N5O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6KBM
FormulaC15H19N5O5
IUPAC InChI Key
ZXRVHDXFOMKFFJ-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C15H19N5O5/c1-17-12-11(13(22)18(2)15(17)24)19(8-16-12)7-10(21)20-6-4-5-9(20)14(23)25-3/h8-9H,4-7H2,1-3H3/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1CCCN1C(=O)CN1C=[N]=[C]2=C1C(=O)N(C)C(=O)N2C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825918
ChEMBL ID 3297889
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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Data

Current Processing StateCompleted
Total Processing Time4:13:59 (hh:mm:ss)

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