3D structure for N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide (DB07307)

24941253
  -OEChem-10051721003D

53 57  0     0  0  0  0  0  0999 V2000
    6.2957   -0.0266   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -1.3721    0.3356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.3604    2.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    0.0080    3.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184   -2.4364    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -3.8334    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1020   -3.5273   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -0.2212   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.7714   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    0.3830   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    1.3367   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895    2.1133   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    2.6786   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    0.9091    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    3.0669   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.0811    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.8743    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.4604    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    0.5326   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.1198   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    3.7284   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393   -0.3209    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -0.7394   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.4048    2.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535    0.1811   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.0878   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706   -0.2470   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132    1.6341   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -2.5157   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347   -1.5954   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530   -2.0912    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -4.4029    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   -4.0434    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -3.5312   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -3.8893   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -1.4671    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.6608   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    2.4373   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248    4.1079   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    1.1690    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    0.5551   -2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -0.1651   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    4.7233   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    3.7803    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    3.5274   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    0.6816    3.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -2.8194   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    0.4559   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    1.7812    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2488    2.0722   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    2.2003   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -3.5656   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -1.9288   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07307

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC=C1C1=NN=CC2=C1C=CC(=C2)C1=C(C)C=CC(=C1)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)

> <INCHI_KEY>
GQXMJOSCBRZMKE-UHFFFAOYSA-N

> <FORMULA>
C26H23N3O

> <MOLECULAR_WEIGHT>
393.4803

> <EXACT_MASS>
393.184112373

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000345170758516858

> <JCHEM_AVERAGE_POLARIZABILITY>
44.627110278807415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.012304919000001

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.398504707171385

> <JCHEM_PKA_STRONGEST_BASIC>
2.5383576682435733

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
121.38369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-04 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 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide (DB07307)

Structure for N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide (DB07307)