3D structure for 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine (DB07415)

42628075
  -OEChem-10051721023D

47 49  0     1  0  0  0  0  0999 V2000
   -0.4985    2.8987   -2.7599 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -3.6441   -0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    4.5995   -0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3870   -0.1057    0.5566 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.9441    1.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -0.7121   -0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.7776    1.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -0.7695   -0.5302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    0.0209    0.9466 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3429   -0.6608   -0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4860   -1.5625    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.7293   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.7060    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -1.7067    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.1755   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    1.5837    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.7410   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.7468    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.7908    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -0.7557    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.9093    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    2.4759   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.8842    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376   -2.8595   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    3.3304   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -1.9438   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -4.6684   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    5.4182    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -1.1517   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -1.1601    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -2.5556    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -0.6875   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.5235   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.2545    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -0.7546    2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.0011    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    3.4937    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963   -3.6359   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -2.0665   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765   -0.8013   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -0.7490   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -5.2949   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -4.2544   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -5.3183   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    6.3925    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    5.5940    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    5.0126    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 16 23  2  0  0  0  0
 16 34  1  0  0  0  0
 17 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB07415

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC(=CC=C1OC)[N+]([O-])=O)(C1=CNC(N)=N1)C1=CC=C(OC)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1

> <INCHI_KEY>
RFLOFHKRBGKCOB-AWEZNQCLSA-N

> <FORMULA>
C19H19FN4O4

> <MOLECULAR_WEIGHT>
386.377

> <EXACT_MASS>
386.139033321

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9880800853746993

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80750546358007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5645123429999988

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.641085762267636

> <JCHEM_PKA_STRONGEST_BASIC>
8.918519021600897

> <JCHEM_POLAR_SURFACE_AREA>
116.30000000000001

> <JCHEM_REFRACTIVITY>
101.23369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-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-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine (DB07415)

Structure for 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine (DB07415)