C15H23N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A81Q
FormulaC15H23N3O6
IUPAC InChI Key
KBSNGYTTYONWMP-KXNHARMFSA-N
IUPAC InChI
InChI=1S/C15H23N3O6/c1-8-4-10(24-14(8)23)5-11(13(21)22)12-7-18(15(16)17-12)6-9(20)2-3-19/h4,9-12,19-20H,2-3,5-7H2,1H3,(H2,16,17)(H,21,22)/t9-,10+,11-,12+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[C@H](CN1C[C@H](NC1=N)[C@H](C(=O)O)C[C@H]1OC(=O)C(=C1)C)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022804
ChEMBL ID 2407432
Visibility Public
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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 Time2:16:23 (hh:mm:ss)

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