3D structure for 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one (DB08058)

11291932
  -OEChem-10051721133D

49 52  0     0  0  0  0  0  0999 V2000
   -3.7366   -2.4899   -1.0301 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433   -0.1634    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    2.8585    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176    0.8651   -0.5875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    2.7920   -0.2095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.1861    2.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    1.4000    1.9261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    1.9878   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    3.2213    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.9690   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    3.6952   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    1.7195   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.1325    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -1.2418    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -2.1933    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -2.0908    1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -1.1407    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.7592    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -2.3866   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803   -0.5808    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -3.3425    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -3.4392   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.6761   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -1.6053   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    1.7398    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.9208   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -1.3624   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -0.1028   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    1.6862    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.2245   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    3.0164    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    4.0383    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    1.4727   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.0311   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.8854   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    4.6631   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    1.0032   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    2.1142   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    3.3271   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -2.2108    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -2.9085    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.2464    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -4.1708    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -4.3339   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.5973   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    1.8954   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    2.0909    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -2.1567   -2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    0.0812   -2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 25  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08058

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)

> <INCHI_KEY>
HGEPGGJUGUMFHT-UHFFFAOYSA-N

> <FORMULA>
C21H21FN4O2

> <MOLECULAR_WEIGHT>
380.4154

> <EXACT_MASS>
380.164854141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9747102491758243

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80722982982598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4434291973260338

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.982050598742669

> <JCHEM_PKA_STRONGEST_BASIC>
8.605530184740577

> <JCHEM_POLAR_SURFACE_AREA>
73.80000000000001

> <JCHEM_REFRACTIVITY>
105.4272

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-02 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 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one (DB08058)

Structure for 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one (DB08058)