(3S)-1-(3-Amino-1,6-dimethyl-1H-pyrazolo[4,3-c]pyridin-4-yl)-3-pyrrolidinol | C12H17N5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)39UW
FormulaC12H17N5O
IUPAC InChI Key
VXLUWRDZEXJXOB-PEHGTWAWSA-N
IUPAC InChI
InChI=1S/C12H18N5O/c1-7-5-9-10(11(13)15-16(9)2)12(14-7)17-4-3-8(18)6-17/h5,8,10,18H,3-4,6H2,1-2H3,(H2,13,15)/t8-,10?/m0/s1
IUPAC Name
Common Name(3S)-1-(3-Amino-1,6-dimethyl-1H-pyrazolo[4,3-c]pyridin-4-yl)-3-pyrrolidinol
Canonical SMILES (Daylight)
C1[C@H](O)CN(C1)C1=[N]=C(C=C2[C@H]1C(=NN2C)N)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332790
ChemSpider ID26633790
ChEMBL ID 1813784
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:35:53 (hh:mm:ss)

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