CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37168 (12022)

Formula C₂₄H₃₄O₃₁S₄

MW 946.75

InChIKey QIDSWKFAPCTSKL-ADCFHHMUNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 97

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 31

HB_Donor 10

HB_Acceptor 18

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 27

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -13.08

logP -4.026

PSA 492.37

MR 168.017

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1274.99253

PM7_Total_Energy_ev -13268.119

PM7_Electronic_Energy_ev -147883.77465

PM7_Dipole_Debye 7.66075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.222

PM7_LUMO_Energy_ev 8.086

PM7_COSMO_Area_square_ang 678.27

PM7_COSMO_Volue_cubic_ang 877.97

PM7_Electron_Affinity_ev -8.086

PM7_Ionization_Energy_ev 2.222

PM7_Energy_Gap_ev 10.308

PM7_Global_Hardness_ev 5.154

PM7_Global_Softness_ev 0.19402405898331393

PM7_Chemical_Potential_ev 2.932

PM7_Electronigativity_ev -2.932

PM7_Back_Donation_Energy_ev -1.2885

PM7_Electrophilicity_ev 0.833975941016686

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-[[(1~{R},3~{R},4~{R},5~{S},8~{S})-3-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-hydroxy-2-(hydroxymethyl)-6-[[(1~{R},3~{S},4~{R},5~{S},8~{S})-3-hydroxy-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-sulfonatooxy-tetrahydropyran-4-yl]oxy-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)tetrahydropyran-3-yl] sulfate

SMILES C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)[O-])OC3C(C(C(C(O3)CO)OS(=O)(=O)[O-])OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)OS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@H]([C@H](O3)O)OS(=O)(=O)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O[C@H]1O[C@@H]2CO[C@H]([C@H]1OS(=O)(=O)O)[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)O

InChI 1/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4/fC24H34O31S4/q-4

InChI_3D 1S/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:23,24,1,2,17,18,3,4,11,15,16,13,7,8,14,12,5,6,9,10,19,21,22,20,47,48,43,44,45,46,27,33,34,28,35,36,25,29,30,26,31,32,37,38,39,41,42,40,50,49,51,54,55,52,53,58,59,56,57/E:(31,32,33)(34,35,36)(37,38,39)(40,41,42)/F:m/E:m/CRV:56.6,57.6,58.6,59.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-O-OOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6;;;s11;s12;s11;s12;s13;s14;s9;s10;s15;s16;s17;s18;;;;;;;;;;;;;s1s5;s2s6;s3s19;s4s20;s17s21;s18s22;s11;s15;s16;s19;s23;s24;s7s22;s8s21;s12s20;s9;s10;s13;s14;s25d29d30s52;s26d31d32s53;s27d33d34s54;s28d35d36s55;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s43;s44;s45;s46;s47;s48;/rC:-2.4504,.51,0;2.8322,7.7243,0;-1.5056,.8716,0;2.6289,6.7333,0;-1.5056,-.866,0;4.3434,7.0156,0;-.9053,-.0567,0;3.6424,6.2918,0;-.5,-.866,0;4.5068,6.0234,0;7.6122,2.9048,0;2.3361,3.0209,0;6.8827,2.2208,0;1.5774,3.6724,0;7.3902,3.8799,0;2.1569,2.037,0;5.9214,2.5149,0;.6299,3.3367,0;;3.7336,5.3893,0;6.429,4.174,0;1.2094,1.7013,0;5.7113,.7775,0;-1.12,3.3584,0;-1.021,-3.8204,0;7.3374,7.0174,0;9.8815,-.0307,0;-.2667,6.9376,0;-1.8321,-2.662,0;.1375,-3.0093,0;6.0625,7.6296,0;6.7252,5.7426,0;8.4814,-.23,0;9.6822,1.3694,0;-.6457,5.5751,0;1.0957,6.5587,0;-2.4554,-.4956,0;3.8237,7.8926,0;-.5,.8716,0;2.7923,5.7411,0;5.6897,3.493,0;.4411,2.3494,0;9.2238,3.5868,0;7.5132,4.8723,0;2.4477,.3114,0;1.3395,-1.1261,0;5.5912,-.2152,0;-2.1199,3.3709,0;.4404,1.062,0;5.0357,5.2329,0;3.2254,4.5281,0;-.6737,-1.8508,0;5.4503,6.3547,0;8.2821,1.1701,0;.7168,5.1962,0;-.8473,-2.8356,0;6.3938,6.6861,0;9.0818,.5697,0;.225,6.0669,0;-2.9469,.4509,0;-2.5702,.9954,0;2.8099,8.2238,0;2.3338,7.7637,0;-1.5965,1.3633,0;2.129,6.7431,0;-1.598,-1.3574,0;4.8133,7.1866,0;-.5421,-.4003,0;3.3895,5.8605,0;-.0302,-1.037,0;4.7519,5.5876,0;7.8848,2.4857,0;2.8046,2.8463,0;6.656,1.7751,0;1.9637,3.9898,0;7.8896,3.905,0;2.6569,2.0337,0;5.4222,2.4868,0;.5482,3.8299,0;.3836,.3207,0;4.1132,5.064,0;6.6569,4.619,0;1.4566,1.2667,0;6.2077,.7175,0;5.2149,.8376,0;-1.1262,2.8585,0;-1.1137,3.8584,0;9.6228,3.2854,0;7.9737,5.0672,0;2.9163,.1368,0;1.8095,-.9556,0;5.9911,-.5154,0;-2.3645,3.807,0;

Duplicates ChEBI37168

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37168.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37168.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37168.sdf

Formula	C₂₄H₃₄O₃₁S₄
MW	946.75
InChIKey	QIDSWKFAPCTSKL-ADCFHHMUNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	97
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	31
HB_Donor	10
HB_Acceptor	18
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	27
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-13.08
logP	-4.026
PSA	492.37
MR	168.017
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1274.99253
PM7_Total_Energy_ev	-13268.119
PM7_Electronic_Energy_ev	-147883.77465
PM7_Dipole_Debye	7.66075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.222
PM7_LUMO_Energy_ev	8.086
PM7_COSMO_Area_square_ang	678.27
PM7_COSMO_Volue_cubic_ang	877.97
PM7_Electron_Affinity_ev	-8.086
PM7_Ionization_Energy_ev	2.222
PM7_Energy_Gap_ev	10.308
PM7_Global_Hardness_ev	5.154
PM7_Global_Softness_ev	0.19402405898331393
PM7_Chemical_Potential_ev	2.932
PM7_Electronigativity_ev	-2.932
PM7_Back_Donation_Energy_ev	-1.2885
PM7_Electrophilicity_ev	0.833975941016686
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-[[(1~{R},3~{R},4~{R},5~{S},8~{S})-3-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-hydroxy-2-(hydroxymethyl)-6-[[(1~{R},3~{S},4~{R},5~{S},8~{S})-3-hydroxy-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-sulfonatooxy-tetrahydropyran-4-yl]oxy-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)tetrahydropyran-3-yl] sulfate
SMILES	C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)[O-])OC3C(C(C(C(O3)CO)OS(=O)(=O)[O-])OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)OS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@H]([C@H](O3)O)OS(=O)(=O)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O[C@H]1O[C@@H]2CO[C@H]([C@H]1OS(=O)(=O)O)[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)O
InChI	1/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/p-4/fC24H34O31S4/q-4
InChI_3D	1S/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:23,24,1,2,17,18,3,4,11,15,16,13,7,8,14,12,5,6,9,10,19,21,22,20,47,48,43,44,45,46,27,33,34,28,35,36,25,29,30,26,31,32,37,38,39,41,42,40,50,49,51,54,55,52,53,58,59,56,57/E:(31,32,33)(34,35,36)(37,38,39)(40,41,42)/F:m/E:m/CRV:56.6,57.6,58.6,59.6/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCO-O-O-O-OOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s5;s4s6;s5;s6;;;s11;s12;s11;s12;s13;s14;s9;s10;s15;s16;s17;s18;;;;;;;;;;;;;s1s5;s2s6;s3s19;s4s20;s17s21;s18s22;s11;s15;s16;s19;s23;s24;s7s22;s8s21;s12s20;s9;s10;s13;s14;s25d29d30s52;s26d31d32s53;s27d33d34s54;s28d35d36s55;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s43;s44;s45;s46;s47;s48;/rC:-2.4504,.51,0;2.8322,7.7243,0;-1.5056,.8716,0;2.6289,6.7333,0;-1.5056,-.866,0;4.3434,7.0156,0;-.9053,-.0567,0;3.6424,6.2918,0;-.5,-.866,0;4.5068,6.0234,0;7.6122,2.9048,0;2.3361,3.0209,0;6.8827,2.2208,0;1.5774,3.6724,0;7.3902,3.8799,0;2.1569,2.037,0;5.9214,2.5149,0;.6299,3.3367,0;;3.7336,5.3893,0;6.429,4.174,0;1.2094,1.7013,0;5.7113,.7775,0;-1.12,3.3584,0;-1.021,-3.8204,0;7.3374,7.0174,0;9.8815,-.0307,0;-.2667,6.9376,0;-1.8321,-2.662,0;.1375,-3.0093,0;6.0625,7.6296,0;6.7252,5.7426,0;8.4814,-.23,0;9.6822,1.3694,0;-.6457,5.5751,0;1.0957,6.5587,0;-2.4554,-.4956,0;3.8237,7.8926,0;-.5,.8716,0;2.7923,5.7411,0;5.6897,3.493,0;.4411,2.3494,0;9.2238,3.5868,0;7.5132,4.8723,0;2.4477,.3114,0;1.3395,-1.1261,0;5.5912,-.2152,0;-2.1199,3.3709,0;.4404,1.062,0;5.0357,5.2329,0;3.2254,4.5281,0;-.6737,-1.8508,0;5.4503,6.3547,0;8.2821,1.1701,0;.7168,5.1962,0;-.8473,-2.8356,0;6.3938,6.6861,0;9.0818,.5697,0;.225,6.0669,0;-2.9469,.4509,0;-2.5702,.9954,0;2.8099,8.2238,0;2.3338,7.7637,0;-1.5965,1.3633,0;2.129,6.7431,0;-1.598,-1.3574,0;4.8133,7.1866,0;-.5421,-.4003,0;3.3895,5.8605,0;-.0302,-1.037,0;4.7519,5.5876,0;7.8848,2.4857,0;2.8046,2.8463,0;6.656,1.7751,0;1.9637,3.9898,0;7.8896,3.905,0;2.6569,2.0337,0;5.4222,2.4868,0;.5482,3.8299,0;.3836,.3207,0;4.1132,5.064,0;6.6569,4.619,0;1.4566,1.2667,0;6.2077,.7175,0;5.2149,.8376,0;-1.1262,2.8585,0;-1.1137,3.8584,0;9.6228,3.2854,0;7.9737,5.0672,0;2.9163,.1368,0;1.8095,-.9556,0;5.9911,-.5154,0;-2.3645,3.807,0;
Duplicates	ChEBI37168
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37168.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37168.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37168.sdf