3D structure for Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane (DB07579)

4369593
  -OEChem-01022012133D

54 55  0     0  0  0  0  0  0999 V2000
   -3.2343   -0.7087    1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -0.0780   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.4970    1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.0621   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    1.5560   -0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    1.2335    0.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -3.1980    0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.1561    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5810   -2.8113   -0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -2.8415   -1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    1.6361   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    3.2636   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    3.4494   -0.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    2.9154    1.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    0.2157   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.7086    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -0.9587    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.0197   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.7218   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.0603   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.3499    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    0.1063   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746   -0.7137    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -3.0993    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -2.4040    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -2.7052   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    2.1632   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    2.5424    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    4.3581   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    4.2370    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.0763   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    1.4992    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.4157    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.7435   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132   -1.0131   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4960    0.7293   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    0.0358    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -0.6453    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -0.1492   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.8114   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -1.3517    2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5270   -0.8896    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    0.3264    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -3.8830    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -3.5646   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -2.6653    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    4.1619   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    5.3711   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    4.9707    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    4.4289    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    3.7665    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    2.2190    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9789   -4.1425    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -3.6054    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  7 53  1  0  0  0  0
  8 26  1  0  0  0  0
  8 54  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 28  2  0  0  0  0
 13 27  1  0  0  0  0
 13 29  1  0  0  0  0
 13 51  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  1  0  0  0  0
 14 52  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(OCC(CO1)OC(=O)NCCNC(=O)OC1COC(C)(OC1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)

> <INCHI_KEY>
HAVIIPIIAVTNFO-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O12

> <MOLECULAR_WEIGHT>
436.37

> <EXACT_MASS>
436.132924221

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.99987417997101

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9763555036285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[2-({[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxy]carbonyl}amino)ethyl]carbamoyl}oxy)-2-methyl-1,3-dioxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.24497989666666783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2251317419320573

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6230718313732613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.806455519853885

> <JCHEM_POLAR_SURFACE_AREA>
188.18

> <JCHEM_REFRACTIVITY>
91.5682

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <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 Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane (DB07579)

Structure for Bis-1,2-{[(Z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane (DB07579)