C9H12N3O7PS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)44OQ
FormulaC9H12N3O7PS
IUPAC InChI Key
RLJHUPRUADNEQV-NKWVEPMBSA-N
IUPAC InChI
InChI=1S/C9H12N3O7PS/c10-5-1-2-12(8(13)11-5)6-4-21-7(19-6)3-18-20(16,17)9(14)15/h1-2,6-7H,3-4,10H2,(H,14,15)(H,16,17)/t6-,7+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC1=[N]=[C](=O)N(C=C1)[C@@H]1CS[C@@H](O1)CO[P@](=O)(C(=O)O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID230841
ChEMBL ID 73611
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 Time1 day, 10:22:12 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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