3-(5h-dibenzo[b,f]azepin-5-yl)-n,n-dimethylpropan-1-amine (IXX) Summary

QUANTUM MECHANICS

Experimental energy

ΔΔG QM B3LYP (kcal/mol)	0.0318

Conformations Table

CN	EM	EM(370K)	DG B3LYP	RMSd Cl	RMSd Exp
1	0	0	1.2537	0.2079	0.6592
2	0.173	0.2132	0.1244	0.3619	0.5224
3	0.569	0.7014	2.3296	0.1958	0.6860
4	0.715	0.8816	0.1159	0.2429	0.5063
5	0.729	0.8986	2.0373	0.3568	0.6395
6	1.218	1.5021	0.6768	0.2415	0.2497
7	1.636	2.0170	0.2194	0.3537	0.5627
8	1.736	2.1412	0	0.3773	0.7752

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Experimental Structure

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BioActive Compounds Energies

CL vs CL

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