3D structure for 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione (DB07055)

1289593
  -OEChem-10051720553D

27 29  0     0  0  0  0  0  0999 V2000
   -1.1407   -2.6842    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.9949   -1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.0562   -0.6346 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    0.2870   -0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.5542    1.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.5045    0.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    1.7080    1.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -1.7817   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -0.5250    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.5765   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -1.5839    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.2374   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -1.6539    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.5165    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    1.7444   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -0.2384    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    0.6567    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    1.7762    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.4044   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -2.8399   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107   -2.0572    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -2.2664   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -1.3769    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    2.6049   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    0.7090    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    2.6757    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    2.2302   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1N(CCC2=NN=NN2)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)

> <INCHI_KEY>
DEOJDUHRJBKATO-UHFFFAOYSA-N

> <FORMULA>
C11H9N5O2

> <MOLECULAR_WEIGHT>
243.2215

> <EXACT_MASS>
243.075624557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973936143551356

> <JCHEM_AVERAGE_POLARIZABILITY>
23.297689181728874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.20754123333333313

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.417171161282093

> <JCHEM_PKA_STRONGEST_BASIC>
-1.169703678191419

> <JCHEM_POLAR_SURFACE_AREA>
91.84

> <JCHEM_REFRACTIVITY>
65.11110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 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-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione (DB07055)

Structure for 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione (DB07055)