3D structure for 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL (DB08714)

448137
  -OEChem-10051721263D

45 47  0     0  0  0  0  0  0999 V2000
    0.7086    0.1471    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -1.3039   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    0.1382   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096   -1.1731    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -0.9970   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.2719   -0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034    0.8745   -0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    0.0542    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -0.0246   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517    0.0570   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.1450    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.3488    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375   -1.0612    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    0.1405    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    1.3465    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -1.0634    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -0.0727   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    2.6500    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -2.3599    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    0.8852   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    0.1431    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    0.6528    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841   -0.4850   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8844   -1.3140   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.9554    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -0.7893    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.9148   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    0.8456   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.9110   -1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.8629   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    2.2977    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -2.0166    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    3.4860    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    2.6628    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    2.8328   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -2.6852   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -2.2771    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -3.1456    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990    1.9558   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954    1.7465    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054    0.3462    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401    0.2701   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7778   -2.0147   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0643   -1.8896    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686   -0.6974   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)N2N=NC(C)=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3

> <INCHI_KEY>
DRCNRTRGWUYJBH-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O2

> <MOLECULAR_WEIGHT>
327.3809

> <EXACT_MASS>
327.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.354354051626327e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83888912623471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.3837

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6389428107085626

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
104.20630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL (DB08714)

Structure for 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL (DB08714)