3D structure for 3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole (DB08727)

5272139
  -OEChem-03271813473D

54 56  0     1  0  0  0  0  0999 V2000
    1.7028    1.4077    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    0.6518   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4116   -0.8279   -1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527   -1.2933    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6802   -0.2883   -1.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    0.3456    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.7123    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.1835    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -0.1690    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.8828    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6692   -1.2024    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.3779    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318   -0.6714   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8729   -1.2556   -0.5963 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0234    0.1752   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -0.2089   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.2128   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.0132    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0241   -0.0355    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537   -1.6785    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -0.5853    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.4112   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.1851    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.8114   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0253    0.1789   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3326    0.8286   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    1.2369    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.6526   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -1.5958   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -1.0346    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -1.0641    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -0.5074    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    0.7099    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    0.1806   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.7819    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    1.2013   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -2.0854   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979   -1.5418    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.5156    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    0.1129    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8599   -1.9435   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920    0.2300   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5860    0.8093   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0208    0.2317    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590   -1.0409    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427   -1.6259   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874   -2.7074    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413   -1.5196    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.0575   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -0.8212    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    2.7458   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4700    1.1573    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1467    0.1378   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4236    1.7083   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08727

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
NEAZMARKCJKUMF-QGZVFWFLSA-N

> <FORMULA>
C21H28N2O3

> <MOLECULAR_WEIGHT>
356.4586

> <EXACT_MASS>
356.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67428154800926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.563359387666668

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.731320735306668

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
102.65660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

> <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-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole (DB08727)

Structure for 3-Methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole (DB08727)