C14H17N3C5H12NO6PZn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PCTK
FormulaC14H17N3C5H12NO6PZn
IUPAC InChI Key
JNRSCOSGSFOHNH-INZIHYEWSA-L
IUPAC InChI
InChI=1S/C14H19N3.C5H12NO6P.Zn/c1-2-17(11-13-7-3-5-9-15-13)12-14-8-4-6-10-16-14;1-2-11-13(9,10)12-3-4(6)5(7)8;/h3,5-8,10H,2,4,9,11-12H2,1H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10);/q-2;;+4/p-2/t;4-;/m.0./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCO[P@@]1(=O)OC[C@@H]2[NH2][Zn]34(O1)(OC2=O)N1CC=CC=C1C[N@@]4(CC)CC1=CCC=CN31
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1671230
Visibility Public
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Format

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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 Time0:03:27 (hh:mm:ss)

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