3D structure for N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide (DB07879)

24836811
  -OEChem-10051721103D

42 45  0     0  0  0  0  0  0999 V2000
   -3.4875    0.6279   -1.1341 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715    2.9752   -0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -0.8212   -2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -1.9881   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.0057    0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    1.3820    0.6591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.8023    1.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890   -1.3457   -0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.3167   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    2.1467    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    0.1067    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -0.5927    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.8766    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -1.9836    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.9145    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.6204   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.1624    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -0.6388    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -0.3535   -1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    0.7981    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.3900   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -0.1049   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -0.0935   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    0.0704    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -0.1231   -1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -0.7606   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.8074   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.1798   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    2.3997    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    3.0862    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.3409    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.5597    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.9052    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -0.8423    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -0.3440   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    1.0428    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -0.4036    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    0.1009   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.3033    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202    0.0702   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7738   -1.4213    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4988   -1.2615   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  2  0  0  0  0
  4  8  1  0  0  0  0
  4 42  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)C1=CC=C(S1)C(=O)N1CCN2C(C1)=NC=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)

> <INCHI_KEY>
SMSIXMLQOONOQQ-UHFFFAOYSA-N

> <FORMULA>
C18H16N4O3S

> <MOLECULAR_WEIGHT>
368.41

> <EXACT_MASS>
368.094311088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00709444216938172

> <JCHEM_AVERAGE_POLARIZABILITY>
38.728509221234994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.4625647559999995

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.98464061699912

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.382892500185509

> <JCHEM_PKA_STRONGEST_BASIC>
5.692386500392273

> <JCHEM_POLAR_SURFACE_AREA>
87.46000000000001

> <JCHEM_REFRACTIVITY>
97.2826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 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 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide (DB07879)

Structure for N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide (DB07879)