3D structure for (S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole (DB08725)

3082640
  -OEChem-03271813463D

57 59  0     1  0  0  0  0  0999 V2000
    6.9004   -1.6426   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.8575    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7565   -0.1292   -1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    0.5260   -0.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0103    0.4689   -1.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.1781    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.8504    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.4998    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -0.1712    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.5239    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051   -0.3241   -1.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0962   -1.1584   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.1460    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073   -1.6651   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018    0.2960   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726   -0.3294   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4396   -0.4882   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -0.0190    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1500    1.6530   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.5679    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3989   -0.1716    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    1.3006    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -1.0442    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    1.5952    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -0.7496    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3737    0.4320   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6723    0.9895    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    0.8756   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    0.7681    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711   -1.4262   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -1.5603    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.0754   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.2106    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    0.3973    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.5605   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    1.1286    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    1.2298    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6207   -0.4247   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -1.7344   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -1.8813    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.7375    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.8089    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -2.4991   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931   -1.8033    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    0.4197    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395   -0.3707   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1713    1.5767   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3798    2.3782   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1156    2.0509   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4137   -0.3396    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    2.1156   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.0821    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    2.6241    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -1.5723    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8271    0.8859    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7317    2.0549   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4936    0.4729   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
PZDSRPCFNWOUFP-IBGZPJMESA-N

> <FORMULA>
C22H30N2O3

> <MOLECULAR_WEIGHT>
370.4852

> <EXACT_MASS>
370.225642836

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56727472122956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.085881782666668

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.721637975336785

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
107.18060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-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 (S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole (DB08725)

Structure for (S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole (DB08725)