6-Chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylicacid | C₂₀H₁₈Cl₂NO₃ | MD Topology | NMR | X-Ray

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Molecule Type	heteromolecule
Residue Name (RNME)	NAIQ
Formula	C₂₀H₁₈Cl₂NO₃
IUPAC InChI Key	MCMWRWKXPXXZAS-UHFFFAOYSA-N
IUPAC InChI	InChI=1S/C20H19Cl2NO3/c1-11-8-14(9-12(2)18(11)22)26-7-3-4-16-15-6-5-13(21)10-17(15)23-19(16)20(24)25/h5-6,8-10,23H,3-4,7H2,1-2H3,(H,24,25)
IUPAC Name
Common Name	6-Chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylicacid
Canonical SMILES (Daylight)	Clc1ccc2c(c1)[nH]c(c2CCCOc1cc(C)c(c(c1)C)Cl)C(=O)O
Number of atoms	44
Net Charge	-1
Forcefield	multiple
Molecule ID	325865
ChemSpider ID	29396915
Visibility	Public
Molecule Tags

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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.
	Angles
	Dihedrals

Current Processing State	Completed
Total Processing Time	5 days, 3:11:38 (hh:mm:ss)

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