3D structure for 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid (DB03067)

657141
  -OEChem-10051720083D

61 64  0     0  0  0  0  0  0999 V2000
    2.1314    0.9197   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -3.3719    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    2.2096   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    5.8230   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561    5.1819    2.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423    4.5463   -1.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334    5.3403    1.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -8.1647   -0.0676 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7848   -7.8790   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2886    0.7530   -0.0177 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.0706    2.1385   -1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -1.6071   -0.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    0.1054   -0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -7.4218   -0.1327 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.1739    1.1978   -0.3838 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3801   -0.5458   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.7043   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    0.3079   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -0.7455   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.7546   -1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    1.5549   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.8896   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -2.9148    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -3.8169    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    2.7898   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    1.0254   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    3.7674   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    0.5276    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    1.9352    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    3.8289    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.9127    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -5.1739   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309   -3.2670    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    1.0966   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -0.5189    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -6.0202    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    0.6190    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -4.1133    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -5.4900    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239   -0.9964    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0837   -0.4275    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    4.7092   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    4.8363    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -1.6844    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    2.7317   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    2.4150   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -1.3759   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -0.8510    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    2.7330   -2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    1.2200    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    2.9223    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -5.5681   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -2.2084    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6552    1.9079   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -0.9676    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -3.7015    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -6.1187    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9952   -1.8052    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0406   -0.8239    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    6.4514   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    5.8604    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3 26  2  0  0  0  0
  4 42  1  0  0  0  0
  4 60  1  0  0  0  0
  5 43  1  0  0  0  0
  5 61  1  0  0  0  0
  6 42  2  0  0  0  0
  7 43  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 47  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 48  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  2  0  0  0  0
 27 42  1  0  0  0  0
 28 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 43  1  0  0  0  0
 31 51  1  0  0  0  0
 32 36  1  0  0  0  0
 32 52  1  0  0  0  0
 33 38  2  0  0  0  0
 33 53  1  0  0  0  0
 34 37  1  0  0  0  0
 34 54  1  0  0  0  0
 35 40  2  0  0  0  0
 35 55  1  0  0  0  0
 36 39  2  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 56  1  0  0  0  0
 39 57  1  0  0  0  0
 40 41  1  0  0  0  0
 40 58  1  0  0  0  0
 41 59  1  0  0  0  0
M  CHG  4   8  -1  10  -1  14   1  15   1
M  END
> <DATABASE_ID>
DB03067

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)

> <INCHI_KEY>
VFYAZSTYKPFSFL-UHFFFAOYSA-N

> <FORMULA>
C28H18N4O11

> <MOLECULAR_WEIGHT>
586.4627

> <EXACT_MASS>
586.097207438

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9749114835962

> <JCHEM_AVERAGE_POLARIZABILITY>
55.255788215186215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2,4-bis(3-nitrobenzamido)phenoxy]benzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.852436805

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.525095889868141

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8357978661277614

> <JCHEM_PKA_STRONGEST_BASIC>
-3.482602846408127

> <JCHEM_POLAR_SURFACE_AREA>
228.30999999999997

> <JCHEM_REFRACTIVITY>
150.51919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid (DB03067)

Structure for 4-{2,4-Bis[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid (DB03067)