3D structure for N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide (DB07946)

10114365
  -OEChem-01022012363D

51 52  0     0  0  0  0  0  0999 V2000
    3.0427   -0.1061    2.8202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -1.8840   -0.5466 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.4019   -1.9979 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -2.4449   -0.6651 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.8471   -1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    0.6911   -0.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -0.9033   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -2.0410   -0.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.8432   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    2.8154   -0.5519 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    4.0876    0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -0.1283    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3835   -0.5448   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -0.7219    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -1.3304    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -1.5114    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6264    0.2641   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -2.1999    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.2487    1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -0.3596    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.4298    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -1.6093   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471    1.4632   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -0.1876    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280   -1.6302   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956    2.2106   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7028    0.5598    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9234    1.7589    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291   -0.3664   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    2.8457   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9372    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -0.2803    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -1.6224   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -3.1713    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -2.4436    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    0.8841    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.1902    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    1.8282   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -1.1184    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -2.6739    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -1.4654   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -2.4521   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    3.1446   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250    0.2087    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8175    2.3410    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847   -0.5257    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156   -0.0979   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    3.6416   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.9613   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128    4.8691    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    4.2575    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 40  1  0  0  0  0
  9 30  2  0  0  0  0
 10 30  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 30  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  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
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  2  0  0  0  0
 24 39  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=NOCCN([H])C(=O)CC1=C(Cl)C=CC(N([H])CC(F)(F)C2=CC=CC=C2)=C1F)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)

> <INCHI_KEY>
DZEJHPMTDNDECN-UHFFFAOYSA-N

> <FORMULA>
C19H21ClF3N5O2

> <MOLECULAR_WEIGHT>
443.851

> <EXACT_MASS>
443.133587263

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4614457020368796

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88501534415866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}-N-(2-{[(diaminomethylidene)amino]oxy}ethyl)acetamide

> <JCHEM_LOGP>
2.6387831659999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.310179499316742

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.212256272735862

> <JCHEM_PKA_STRONGEST_BASIC>
6.932885142289471

> <JCHEM_POLAR_SURFACE_AREA>
114.75999999999999

> <JCHEM_REFRACTIVITY>
108.30190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <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 N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide (DB07946)

Structure for N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide (DB07946)