summaryrefslogtreecommitdiff
path: root/java/joelib2/data/plain/LogP.contributions
blob: 4f4ac68a0d8a5f57cf4e58886f88aeedf03a355c (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
VENDOR:          http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.2 $
RELEASE_DATE:    $Date: 2005/01/07 07:18:15 $

########################################################################
# Copyright OELIB:          OpenEye Scientific Software, Santa Fe,      
#                           U.S.A., 1999,2000,2001                      
# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of  
#                           Tuebingen, Germany, 2001,2002,2003,2004,2005
# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,        
#                           2003,2004,2005                              
#                                                                       
# This program is free software; you can redistribute it and/or modify  
# it under the terms of the GNU General Public License as published by  
# the Free Software Foundation version 2 of the License.                
#                                                                       
# This program is distributed in the hope that it will be useful,       
# but WITHOUT ANY WARRANTY; without even the implied warranty of        
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         
# GNU General Public License for more details.                          
########################################################################
# LopP Atomic Contributions
# ref. Wildman, S.A. and Crippen, G.M., J. Chem. Inf. Comput. Sci., 1999, 39, 868-873.
# Table below is adapted from above ref. uncommon p- and d-block elements have not been included.
########################################################################
;hydrogen
[*]	0.1125
[#6]	0.123
[#1]	0.123
[O][CX4]	-0.2677
[O]c	-0.2677
[O][#5]	-0.2677
[O][#14]	-0.2677
[O][#15]	-0.2677
[O][#33]	-0.2677
[O][#50]	-0.2677
[#5]	-0.2677
[#14]	-0.2677
[#15]	-0.2677
[#16]	-0.2677
[#50]	-0.2677
[#7]	0.2142
[O][#7]	0.2142
[O]C=[#6]	0.298
[O]C=[#7]	0.298
[O]C=O	0.298
[O]C=S	0.298
[O]O	0.298
[O]S	0.298
;heavy
[*]	0
[#6]	0.0813
[CH4]	0.1441
[CH3]C	0.1441
[CH2](C)C	0.1441
[CH](C)(C)C	0
[C](C)(C)(C)C	0
[CH3][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
[CH2X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2035
[CHX4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
[CH0X4][O,N,F,Cl,Br,#15,#16,#53;!a]	-0.2051
[C]=[A!#6]	-0.2783
[CH2]=C	0.1551
[CH1](=C)A	0.1551
[CH0](=C)(A)A	0.1551
[C](=C)=C	0.1551
[CX2]#A	0.0017
[CH3]c	0.0845
[CH3][a!#6]	-0.1444
[CH2X4]a	-0.0516
[CHX4]a	0.1193
[CH0X4]a	-0.0967
[c][#5,#14,#15,#33,#34,#50,#80]	-0.5443
[c][#9]	0
[c][#17]	0.245
[c][#35]	0.198
[c][#53]	0
[cH]	0.1581
[c](:a)(:a):a	0.2955
[c](:a)(:a)-a	0.2713
[c](:a)(:a)-C	0.136
[c](:a)(:a)-N	0.4619
[c](:a)(:a)-O	0.5437
[c](:a)(:a)-S	0.1893
[c](:a)(:a)=C	-0.8186
[c](:a)(:a)=N	-0.8186
[c](:a)(:a)=O	-0.8186
[C](=C)(a)A	0.264
[C](=C)(c)a	0.264
[CH](=C)a	0.264
[C]=c	0.264
[CX4][!#6;!#7;!#8;!#9;!#15;!#16;!#17;!#35;!#53]	0.2148
[#7]	-0.4806
[NH2+0]A	-1.019
[NH+0](A)A	-0.7096
[NH2+0]a	-1.027
[NH+0](A)a	-0.5188
[NH+0](a)a	-0.5188
[NH+0]=A	0.0839
[NH+0]=a	0.0839
[N+0](=A)A	0.1836
[N+0](=A)a	0.1836
[N+0](=a)A	0.1836
[N+0](=a)a	0.1836
[N+0](A)(A)A	-0.3187
[N+0](a)(A)A	-0.4458
[N+0](a)(a)A	-0.4458
[N+0](a)(a)a	-0.4458
[N+0]#A	0.01508
[NH3+*]	-1.95
[NH2+*]	-1.95
[NH+*]	-1.95
[n+0]	-0.3239
[n+*]	-1.119
[NH0+*](A)(A)(A)A	-0.3396
[NH0+*](=A)(A)A	-0.3396
[NH0+*](=A)(A)a	-0.3396
[NH0+*](=[#6])=[#7]	-0.3396
[N+*]#A	0.2887
[N-*]	0.2887
[N+*](=[N-*])=N	0.2887
[#8]	-0.1188
[o]	0.1552
[OH]	-0.2893
[OH2]	-0.2893
[O](C)C	-0.0684
[OH0](C)[A!#6]	-0.0684
[OH0]([A!#6])[A!#6]	-0.0684
[O](A)a	-0.4195
[O](a)a	-0.4195
[O]=[#8]	0.0335
[O]=[#7]	0.0335
[OX1-*][#7]	0.0335
[OX1-*][#16]	-0.3339
[OX1-*][#15;#33;#43;#53]	-1.189
[O]=c	0.1788
[O]=[CH]C	-0.1526
[O]=C(C)C	-0.1526
[O]=[CH0](C)[A;!6]	-0.1526
[O]=[CH]N	-0.1526
[O]=[CH]O	-0.1526
[O]=[CH2]	-0.1526
[O]=[CX2]=O	-0.1526
[O]=[CH]c	0.1129
[O]=C(C)c	0.1129
[O]=C(c)c	0.1129
[O]=[CH0](c)[a!#6]	0.1129
[O]=[CH0](c)[A!#6]	0.1129
[O]=[CH0](C)[a!#6]	0.1129
[O]=C([A!#6])[A!#6]	0.4833
[O]=C([A!#6])[a!#6]	0.4833
[O]=C([a!#6])[a!#6]	0.4833
[O-1]C(=O)	-1.326
[#9-0]	0.4202
[#17-0]	0.6895
[#35-0]	0.8456
[#53-0]	0.8857
[#9-*]	-2.996
[#17-*]	-2.996
[#35-*]	-2.996
[#53-*]	-2.996
[#53+*]	-2.996
[#15]	0.8612
[S-0]	0.6482
[S-*]	-0.0024
[S+*]	-0.0024
[s]	0.6237
[B,Si,Ga,Ge,As,Se,Sn,Te,Pb,Nc,Nr,Kr,Xe,Rn]	-0.3808
[Fe,Cu,Zn,Tc,Cd,Pt,Au,Hg]	-0.0025