3D structure for 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE (DB07029)

10157080
  -OEChem-10051720553D

45 49  0     0  0  0  0  0  0999 V2000
   -1.6713    2.6428    1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    2.4828   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    2.0999   -0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -2.4703    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -1.4685   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.1843   -0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -1.6456    0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -0.9961    0.5650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    2.4643    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    2.3728   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    2.1910   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    2.3773    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -1.7190   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    2.1892   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    2.0975   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    2.6547    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -2.2215    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.9857   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.7050    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -2.2386   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.9577    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.8416   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    0.7249   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -0.5617    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -1.3884    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -1.4483   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716   -1.1902    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -1.1561   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339   -0.8020    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.4509    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    2.1163   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    1.9528   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    3.6123    1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577    1.8481    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.0089   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423   -1.5027    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -2.4461   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -1.9459    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    1.5812   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.6300   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -1.1322    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2589   -1.0518   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -1.8672    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -0.4658   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.2643    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  2  0  0  0  0
  6 25  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(OC2=CC=C(C=C2)N2C=CN=C2)=NC(OC2=CC3=C(OCO3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3

> <INCHI_KEY>
QQBNDYARFVOEGW-UHFFFAOYSA-N

> <FORMULA>
C21H16N4O4

> <MOLECULAR_WEIGHT>
388.3761

> <EXACT_MASS>
388.11715502

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10206119192682567

> <JCHEM_AVERAGE_POLARIZABILITY>
38.46018969414031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.841321502

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.055577921036899

> <JCHEM_POLAR_SURFACE_AREA>
80.52

> <JCHEM_REFRACTIVITY>
113.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE (DB07029)

Structure for 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE (DB07029)