C12H24N3O6P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0MX1
FormulaC12H24N3O6P
IUPAC InChI Key
IFKXIKNPESSXCH-WPRPVWTQSA-N
IUPAC InChI
InChI=1S/C12H25N3O6P/c1-7(2)10(12(19)14-6-22(3,20)21)15-11(18)8(13)4-5-9(16)17/h7-8,10H,4-6H2,1-3,13H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)/t8-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NC[P@@](=O)(O)C)C(C)C)[NH3]
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907851
ChEMBL ID 87124
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:52:44 (hh:mm:ss)

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