C16H10O12P4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AMY7
FormulaC16H10O12P4
IUPAC InChI Key
HOIYXYPTPMWEHA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14O12P4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=P(c1cc(c2c3c1ccc1c3c(cc2)c(cc1[P@@](=O)(O)[O-])[P@](=O)(O)[O-])[P@](=O)(O)[O-])(O)O
Number of atoms42
Net Charge-4
Forcefieldmultiple
Molecule ID304248
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:05:44 (hh:mm:ss)

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