7-(dimethyl-λ5-azanylidene)-N,N-dimethyl-phenothiazin-3-amine | C16H18N3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_W3F
FormulaC16H18N3S
IUPAC InChI Key
UHTLTALRDCJMRW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,15-16H,1-4H3
IUPAC Name
Common Name7-(dimethyl-λ5-azanylidene)-N,N-dimethyl-phenothiazin-3-amine
Canonical SMILES (Daylight)
CN(C1=C[C@H]2C(=[N]=C3[C@@H](S2)C=C(C=C3)N(C)C)C=C1)C
Number of atoms38
Net Charge1
Forcefieldmultiple
Molecule ID18267
ChemSpider ID19486735
ChEMBL ID 191083
Clinial Phase (ChEMBL) 4
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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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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Calculated Solvation Free Energy

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