C12H5O14P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CFNF
FormulaC12H5O14P
IUPAC InChI Key
WNCBGKJMSWDKGE-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C12H11O14P/c13-6-4(12(22,10(18)19)11(20)21)1-3(7(14)15)2-5(6)26-9(8(16)17)27(23,24)25/h1-2,9,13,22H,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H2,23,24,25)/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1cc(O[C@@H](P(=O)(O)O)C(=O)O)c(c(c1)C(C(=O)O)(C(=O)O)O)O
Number of atoms32
Net Charge-6
Forcefieldmultiple
Molecule ID449781
ChEMBL ID 98868
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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