3D structure for Balanol Analog 2 (DB01940)

10050566
  -OEChem-10051719453D

61 64  0     1  0  0  0  0  0999 V2000
    0.4033   -1.2232   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.0388    1.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.9104   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932    1.5902   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401    3.0008   -0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236    0.8888    2.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -2.6762    1.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -0.7496    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -1.1840    0.1529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6895   -1.7513   -1.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6798   -3.2781   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -2.1077    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -3.9887   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -4.0003    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    0.3393    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.1302   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    0.6715    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.5638   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    1.3150    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0157    0.3256   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -0.3958   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    1.9130   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    0.0116   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    2.3205   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.3697   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.6267    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    0.6372   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    1.2878    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538    1.7946   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0383    0.8234    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    0.4265    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8278    0.3623   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.4809    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8456   -0.5452   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0465   -0.9668    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -0.2920    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -1.3918   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -3.5116   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -3.6984   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -1.5196    2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -2.8843    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -5.0319   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -3.5567   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -4.4754    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -4.6416    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -2.0511    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.3497   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    1.5805    2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -0.1502   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -1.4618   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    2.6659   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.7611   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    3.3846   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    2.1323    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419    0.3772   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758    0.6875   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    2.0374    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974   -0.8184    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4817   -0.9235   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390   -1.6735    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109    0.4849    3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 57  1  0  0  0  0
  5 29  2  0  0  0  0
  6 31  1  0  0  0  0
  6 61  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 48  1  0  0  0  0
 20 27  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  2  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01940

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CNCCC[C@@]1([H])OC(=O)C1=CC=C(C=C1)C(=O)C1=CC=CC=C1O)NC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24-/m1/s1

> <INCHI_KEY>
SQLYTJZXRRDERK-ISKFKSNPSA-N

> <FORMULA>
C27H26N2O6

> <MOLECULAR_WEIGHT>
474.5051

> <EXACT_MASS>
474.179086574

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5399014865547261

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55307440954517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-(2-hydroxybenzoyl)benzoate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.2745788020008497

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.462234179698157

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.135047186177904

> <JCHEM_PKA_STRONGEST_BASIC>
9.63617101304464

> <JCHEM_POLAR_SURFACE_AREA>
124.96

> <JCHEM_REFRACTIVITY>
130.29049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Balanol Analog 2 (DB01940)

Structure for Balanol Analog 2 (DB01940)