C29H33FN9O14P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6Z9W
FormulaC29H33FN9O14P
IUPAC InChI Key
ZHWFQLGBPCGXJD-FSLMSVJESA-N
IUPAC InChI
InChI=1S/C29H38FN9O14P/c30-29(12-39(28(48)37-26(29)47)19-7-17(40)18(53-19)10-52-54(49,50)51)11-38-15(9-33-22-21(38)24(44)36-27(31)35-22)8-32-14-3-1-13(2-4-14)23(43)34-16(25(45)46)5-6-20(41)42/h1-4,15-19,21,32-33,40H,5-12,31H2,(H,34,43)(H,36,44)(H,41,42)(H,45,46)(H,37,47,48)(H2,49,50,51)/t15-,16-,17-,18+,19+,21?,29+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)CC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)NC[C@H]1CNC2=[N]=C(NC(=O)[C@@H]2N1C[C@@]1(F)CN([C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O)C(=O)NC1=O)N
Number of atoms87
Net Charge-4
Forcefieldmultiple
Molecule ID342145
Visibility Public
Molecule Tags

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 Time4:58:45 (hh:mm:ss)

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