C18H21ClN5O9P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6LI
FormulaC18H21ClN5O9P
IUPAC InChI Key
RLFVGQVOIWCHAT-CVXDVXMKSA-N
IUPAC InChI
InChI=1S/C18H24ClN5O9P/c19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-4,11-14,17,25-26H,5-8,20H2,(H,22,27)(H2,28,29,30)/t11-,12-,13-,14-,17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NC(=[N]=C2[C@H]1N(CCOc1ccc(cc1)Cl)CN2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=[O-])(O)[O-])N
Number of atoms55
Net Charge-2
Forcefieldmultiple
Molecule ID14183
PDB hetId 6LI
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:

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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 Time7:27:40 (hh:mm:ss)

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Calculated Solvation Free Energy

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