3D structure for 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA (DB07228)

23657800
  -OEChem-10051720583D

48 49  0     1  0  0  0  0  0999 V2000
    3.7189    3.6364    0.0792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.0188    0.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.1747    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    0.3371    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    3.1858   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -0.9563    0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -1.9771    0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -1.1608    0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -3.5103    0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.1383   -0.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1484    1.9568    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123    1.9047   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    2.8873   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    3.9915    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770   -1.1350    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -2.3881    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.0785    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2991    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -0.8289    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -3.3330    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    1.0708    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.8095    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559    0.0333    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    1.9328    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    1.4141    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -2.8187   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    0.8131   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    1.3627    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    2.2017    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    1.2520   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7988    2.2441   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    2.7729   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    3.8201   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    2.2534   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.4342   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    4.9389    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.4712    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.2489    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3205   -2.5349    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -2.8603    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -2.1546    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -4.2437    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    1.5417    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -0.3634    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    2.0738    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   -2.4460   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943   -3.8913   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -2.6639   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CN(C)C)OC1=CN=CC(NC(=O)NC2=C(OC)C=CC(Cl)=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1

> <INCHI_KEY>
GIAYFZLMPSVQDV-NSHDSACASA-N

> <FORMULA>
C17H22ClN5O3

> <MOLECULAR_WEIGHT>
379.841

> <EXACT_MASS>
379.141117302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.982417215627614

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59704736251274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-chloro-2-methoxyphenyl)-1-(6-{[(2S)-1-(dimethylamino)propan-2-yl]oxy}pyrazin-2-yl)urea

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.362961724208058

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.39379616034234

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.175788262082033

> <JCHEM_PKA_STRONGEST_BASIC>
8.765016103406985

> <JCHEM_POLAR_SURFACE_AREA>
88.61

> <JCHEM_REFRACTIVITY>
102.53509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-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 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA (DB07228)

Structure for 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA (DB07228)