Prototype of Windows-driven PC version of SOURCE database Eighth TRC Partnership Workshop

Complexity of Organic Compounds - Definition

Group/ complexity =1 >1

CH 1 1 CH3-CH(CH3)-CH3 = 2

C 2 2

C=C (double bond) 2 2

=C= 2 2

C*C (triple bond) 2 2

§F, Cl, Br, I 3 5 2 (when groups >4)

CN 3 4

N 3 4

NC 3 4

S 3 4

SH 3 4

CHO 4 10

CO 4 10

COO 4 10

COOH 4 10

N= 4 10

NH 4 10

NH= 4 10

NH2 4 10

NO2 4 10

O 4 10

OH 4 10 OH-CH2-CH2-OH = 18

SO 4 10

SO2 4 10

Ring / complexity 3 5 Including fused ring

Terminals / complexity 6 (C=1 ) 3 (C=2) 1 (C=3)

C atoms / complexity

1- 10 1 11- 20 2 21- 30 3

31- 40 4 41- 50 5 > 50 6


	In this slide, I define a way to calculate complexities of organic compounds based on molecular structure features, such as molecular size, branching, composition and rings. I assign a number for each structure feature. Complexity of each compound can be obtained by summing up the numbers.