3D structure for 2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One (DB02185)

445228
  -OEChem-10051719503D

24 25  0     1  0  0  0  0  0999 V2000
    0.9155   -1.6321   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.9726   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    2.4816   -0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -0.8283   -0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    0.6580   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    1.1041   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    0.6574    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -0.7215   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.1628    0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5418    0.2868    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -1.2221   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.5360    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.3435   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    1.0325    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178    0.1265    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2700    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -2.2938   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.6124    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.7695    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.3955    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.5555   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.6985    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.4335    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    0.7738   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)OC2=C(C=CC(OC)=C2)N(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1

> <INCHI_KEY>
GDNZNIJPBQATCZ-SECBINFHSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12448624636712877

> <JCHEM_AVERAGE_POLARIZABILITY>
19.332677216449557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.054588736666666964

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.798586639240538

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.847779965290949

> <JCHEM_PKA_STRONGEST_BASIC>
-4.649065621954125

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
48.47050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+01 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 2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One (DB02185)

Structure for 2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One (DB02185)