3D structure for TG-100801 (DB05075)

11973736
  -OEChem-10061700033D

72 77  0     0  0  0  0  0  0999 V2000
    3.2077    2.8898    3.4167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8795    0.2901   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042   -0.2912   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1291   -2.1947    1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6927   -3.0865    0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    3.2180   -1.5251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    1.9955   -0.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    3.8073   -1.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    3.9606   -1.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368   -3.9757    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9123   -3.8933    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9508   -5.2892    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4469   -5.2366    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8074   -1.8749   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7410   -0.8670    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404    1.0100   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106    1.0346    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    1.7185   -1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    2.4764   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515    1.7677   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521    2.4517   -2.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    1.5307    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.7855    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    1.8534    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    2.7734   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    0.6182    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.3724    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    2.6017   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    3.0505   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.2163    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    0.6200    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    1.9473    2.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837    0.4425    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    1.7701    2.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3826    1.0176    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435   -1.6526    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569   -2.3840   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464   -3.7573   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -1.6977   -1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7049   -4.4442   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842   -2.3846   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3738   -3.7579   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6341   -3.6232    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6862   -4.1182   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2894   -4.0165   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7085   -3.4645    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6902   -6.1499    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3916   -5.3733    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6146   -5.2994    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9821   -6.0669    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7723   -2.0765   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7829   -1.4009    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549   -1.3271    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8615   -0.5812    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    0.5275    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4101    1.7025   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.7985    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3633    2.9989   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -0.2219    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    3.3220   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    3.9537   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -1.0111    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -0.6939    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    0.2704    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    0.1667   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    2.2113    3.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    0.8838    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348   -4.3103    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071   -0.6295   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -5.5134   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052   -1.8509   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0421   -4.2927   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  6 61  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 55  1  0  0  0  0
 18 21  2  0  0  0  0
 18 56  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 60  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 68  1  0  0  0  0
 39 41  2  0  0  0  0
 39 69  1  0  0  0  0
 40 42  2  0  0  0  0
 40 70  1  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
 42 72  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2N=C(NC3=CC=C(OCCN4CCCC4)C=C3)N=NC2=CC(=C1)C1=CC(OC(=O)C2=CC=CC=C2)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C33H30ClN5O3/c1-22-19-24(28-21-27(13-14-29(28)34)42-32(40)23-7-3-2-4-8-23)20-30-31(22)36-33(38-37-30)35-25-9-11-26(12-10-25)41-18-17-39-15-5-6-16-39/h2-4,7-14,19-21H,5-6,15-18H2,1H3,(H,35,36,38)

> <INCHI_KEY>
JMGXJHWTVBGOKG-UHFFFAOYSA-N

> <FORMULA>
C33H30ClN5O3

> <MOLECULAR_WEIGHT>
580.09

> <EXACT_MASS>
579.2037175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92925111202773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3-[5-methyl-3-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-1,2,4-benzotriazin-7-yl]phenyl benzoate

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.642752273333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.326992840765126

> <JCHEM_PKA_STRONGEST_BASIC>
9.028298819729798

> <JCHEM_POLAR_SURFACE_AREA>
89.47

> <JCHEM_REFRACTIVITY>
165.53239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-3-[5-methyl-3-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)-1,2,4-benzotriazin-7-yl]phenyl benzoate

> <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 TG-100801 (DB05075)

Structure for TG-100801 (DB05075)