C14H22N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)30JI
FormulaC14H22N5O3
IUPAC InChI Key
UMMGHEZEDWVPOY-VUWPPUDQSA-N
IUPAC InChI
InChI=1S/C14H23N5O3/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-5-3-4-6-18/h9-11,18,20H,3-8H2,1-2H3/t10-,11?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](CN1C=[N]=C2[C@H]1C(=O)N(C)C(=O)N2C)C[NH]1CCCC1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1713727
ChEMBL ID 585623
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 Time1:53:59 (hh:mm:ss)

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