3D structure for 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One (DB02241)

5288011
  -OEChem-10051719513D

55 59  0     1  0  0  0  0  0999 V2000
    2.3699   -1.1674    2.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -3.1189    1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.3045    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5661    0.1226   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2368   -1.1989   -0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -1.3385    0.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -0.2222   -0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    0.5021   -0.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -1.4226    0.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6180   -2.3220   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -0.3022   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -2.1077    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.6652   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -1.6695   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -1.5042    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    1.8360   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -0.6016   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.9900   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.7579   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.8911   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -1.8562    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -0.2872   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -1.2523    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    3.9285   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    3.1114    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -0.1716    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014   -1.4928   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.4678   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    5.0019    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    4.1846    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.3198    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -1.6409   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845   -1.0544   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    5.1298    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -2.5992   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089   -3.2702    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.3664    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    2.1311   -2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.5478   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.7458   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -2.4660    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    0.3224   -2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -1.4008    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    3.8383   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    2.3939    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    0.4045    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.9555   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.5294    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    5.7376    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    4.2860    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9045    0.1422    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -2.2143   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    5.9657    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047   -0.1081   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6289   -0.7292    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 48  1  0  0  0  0
  4 28  1  0  0  0  0
  4 54  1  0  0  0  0
  5 33  1  0  0  0  0
  5 55  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  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
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 28  2  0  0  0  0
 22 42  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  2  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 32  2  0  0  0  0
 27 47  1  0  0  0  0
 29 34  2  0  0  0  0
 29 49  1  0  0  0  0
 30 34  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02241

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OO[C@]1(CC2=CC=C(O)C=C2)N=C2N(C=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1

> <INCHI_KEY>
HOSWCJDTHOAORT-SANMLTNESA-N

> <FORMULA>
C26H21N3O5

> <MOLECULAR_WEIGHT>
455.462

> <EXACT_MASS>
455.148120797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014321732037797316

> <JCHEM_AVERAGE_POLARIZABILITY>
46.89061235696448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.623203188

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.640307664207887

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.948860266340485

> <JCHEM_PKA_STRONGEST_BASIC>
1.037417762896743

> <JCHEM_POLAR_SURFACE_AREA>
114.95000000000002

> <JCHEM_REFRACTIVITY>
125.51429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One (DB02241)

Structure for 8-Benzyl-2-Hydroperoxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One (DB02241)