3D structure for 3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate (DB02155)

448327
  -OEChem-12081921043D

77 80  0     1  0  0  0  0  0999 V2000
   -2.4510    1.7874   -0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -1.5097    2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    3.5311   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -5.9703   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    3.8493   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.9663    2.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993   -1.1142   -1.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687    1.2760    0.6930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.6757    0.3086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449    0.5221    0.5904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8737    1.6775   -0.3138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4650    3.0299    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348    0.1674    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    3.3183   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321    2.1358   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558   -1.5955    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -2.7520    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    2.7583   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -3.5266   -1.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8279   -3.6835   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -2.5974   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -2.4466   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -3.9437    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    2.7669   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -4.8996    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.2240   -3.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -5.0297    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -2.7713   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    3.9589   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.5831   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    3.9673   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.5915   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    2.7836   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7924    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    1.5569    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    1.2143    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.8058   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -0.3508   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    0.0577    2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -0.7248    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156   -2.2826   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.7959    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.4457   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    3.9156   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    3.0515    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.3388   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632   -0.5824    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076    3.7605   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3133    4.0943    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525    2.5305   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    1.5712   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175    1.8105    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.8660   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -4.4689   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -1.6492   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -1.4584   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -2.3710   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -4.0621    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -3.9843   -3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -3.2211   -3.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -2.2475   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -5.9718    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -3.7536   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -2.7634    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -2.0252   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    4.8871   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.6404   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    4.9094   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    0.6475    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -6.7223    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.0976   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095   -0.2449    3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651   -1.6100    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    1.5503    3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735   -2.7681   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998   -2.0301   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -3.0006   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 70  1  0  0  0  0
  5 34  2  0  0  0  0
  6 36  1  0  0  0  0
  6 74  1  0  0  0  0
  7 38  1  0  0  0  0
  7 41  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 55  1  0  0  0  0
 22 28  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  2  0  0  0  0
 23 58  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  2  0  0  0  0
 30 67  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  2  0  0  0  0
 37 71  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02155

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XVLMXAUKCDSMMW-YXLARRHKSA-N/SDF?record_type=3d

> <SMILES>
[H]N([C@@H]1CN([H])CCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=C(O)C=CC(OC)=C1)C(=O)C1=CC([C@@H](C)CC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1

> <INCHI_KEY>
XVLMXAUKCDSMMW-YXLARRHKSA-N

> <FORMULA>
C32H36N2O7

> <MOLECULAR_WEIGHT>
560.6374

> <EXACT_MASS>
560.252251516

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.71733076419606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-{3-[(2S)-butan-2-yl]-4-hydroxybenzamido}azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.804937189207221

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.885705082274603

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.557002515237409

> <JCHEM_PKA_STRONGEST_BASIC>
9.69509252020959

> <JCHEM_POLAR_SURFACE_AREA>
134.19000000000003

> <JCHEM_REFRACTIVITY>
155.54549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-{3-[(2S)-butan-2-yl]-4-hydroxybenzamido}azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate (DB02155)

Structure for 3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate (DB02155)