C18H28Cl2NO3P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HFKE
FormulaC18H28Cl2NO3P
IUPAC InChI Key
VMSKOVRNMWSZCW-BBRMVZONSA-N
IUPAC InChI
InChI=1S/C18H29Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,22H,2-6,10-12,21H2,1H3,(H,23,24)/t13-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](C[P@@+](=[O-])(CC1CCCCC1)[O-])C[NH2+][C@H](c1ccc(c(c1)Cl)Cl)C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1572495
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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Current Processing StateCompleted
Total Processing Time0:03:58 (hh:mm:ss)

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