9b-Methoxy-4,6a-dimethyl-3,4,6a,9,9a,9b-hexahydro[1,4]oxazino[2,3-e]indazol-6(2H)-one | C12H17N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)M2RP
FormulaC12H17N3O3
IUPAC InChI Key
YMDXVRJQRAHLED-AXTRIDKLSA-N
IUPAC InChI
InChI=1S/C12H17N3O3/c1-11-8(7-13-14-11)12(17-3)9(6-10(11)16)15(2)4-5-18-12/h6,8H,4-5,7H2,1-3H3/t8-,11+,12-/m0/s1
IUPAC Name
(6aR,9aS,9bS)-9b-methoxy-4,6a-dimethyl-2,3,9,9a-tetrahydropyrazolo[3,4-h][1,4]benzoxazin-6-one
Common Name9b-Methoxy-4,6a-dimethyl-3,4,6a,9,9a,9b-hexahydro[1,4]oxazino[2,3-e]indazol-6(2H)-one
Canonical SMILES (Daylight)
CO[C@@]12OCCN(C1=CC(=O)[C@]1([C@@H]2CN=N1)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335363
ChemSpider ID322066
ChEMBL ID 1970697
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time23:56:00 (hh:mm:ss)

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