3D structure for 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione (DB03421)

1584
  -OEChem-10051720153D

34 36  0     0  0  0  0  0  0999 V2000
    0.6214   -2.0104    0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    2.8863   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    0.2808    0.4495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    1.5412    0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.1667    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.0979   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -0.7058    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.8760    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.5689   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    0.0022   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    1.7618    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -1.8333   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    0.7203   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455   -1.2463   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.1642   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -1.6799   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.4052   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3349   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4790    1.0755   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849   -0.1741    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -0.7283    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    1.0263    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -0.7611   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    0.9805   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    2.3215    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.8388    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    1.7040   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -2.1558   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    2.1418   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -2.5555   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.2875   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900   -2.3078    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    1.9793    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -0.2431    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03421

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NN(CCC2=CC=CC=C2)C(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)

> <INCHI_KEY>
JSSVIGGKHIJEHO-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O2

> <MOLECULAR_WEIGHT>
266.2946

> <EXACT_MASS>
266.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020326400643640413

> <JCHEM_AVERAGE_POLARIZABILITY>
28.218756932725988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3521757519999995

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.683020923224912

> <JCHEM_PKA_STRONGEST_BASIC>
-4.512615026777062

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
76.87910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-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 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione (DB03421)

Structure for 2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione (DB03421)