C12H17N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A74V
FormulaC12H17N5O
IUPAC InChI Key
YTPGICMDJSXCLO-NHSZFOGYSA-N
IUPAC InChI
InChI=1S/C12H18N5O/c13-11(18)7-2-1-3-8-10(7)17-12(16-8)9-6-14-4-5-15-9/h1-3,7,9,16H,4-6,14-15H2,(H2,13,18)/t7?,9-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)[C@H]1C=CC=C2C1=[N]=C(N2)[C@H]1C[NH2]CC[NH2]1
Number of atoms35
Net Charge2
Forcefieldmultiple
Molecule ID237307
ChEMBL ID 460259
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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