CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10583 (4763)

Formula C₂₄H₃₆O₂₅S₂

MW 788.65

InChIKey ZNOZWUKQPJXOIG-RSUJQDKBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 25

HB_Donor 10

HB_Acceptor 14

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 23

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -9.5

logP -5.8418

PSA 388.87

MR 147.099

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1078.96442

PM7_Total_Energy_ev -11171.4797

PM7_Electronic_Energy_ev -118581.79984

PM7_Dipole_Debye 20.05033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.482

PM7_LUMO_Energy_ev 4.254

PM7_COSMO_Area_square_ang 606.87

PM7_COSMO_Volue_cubic_ang 771.96

PM7_Electron_Affinity_ev -4.254

PM7_Ionization_Energy_ev 5.482

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -0.614

PM7_Electronigativity_ev 0.614

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 0.03872185702547248

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

SMILES C1C2C(C(O1)C(C(O2)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)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)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)O

InChI 1/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/fC24H36O25S2/q-2

InChI_3D 1S/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/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:23,24,1,2,17,18,3,4,11,15,9,10,16,13,7,8,14,5,6,12,19,21,20,22,43,44,39,40,37,38,41,42,25,27,28,26,29,30,31,32,33,35,36,34,46,45,47,48,49,50,51/E:(33,34,35)(36,37,38)/F:m/E:m/CRV:50.6,51.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s9;s10;s11;s15;s16;s19;s23;s24;s7s22;s8s21;s12s20;s13;s14;s25d27d28s48;s26d29d30s49;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;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-2.4504,.51,0;8.0042,2.6761,0;-1.5056,.8716,0;6.9928,2.6572,0;-1.5056,-.866,0;7.5835,4.2913,0;-.9053,-.0567,0;6.7438,3.7343,0;-.5,-.866,0;6.6378,4.6332,0;4.4761,7.586,0;3.2893,3.0474,0;3.6703,6.9937,0;3.7913,2.1825,0;5.3942,7.1896,0;2.2893,3.051,0;3.7839,5.9949,0;3.2881,1.3123,0;;5.8732,3.9888,0;5.5078,6.1909,0;1.7861,2.1807,0;2.0374,6.1057,0;4.2283,.9715,0;2.0045,10.3534,0;6.6647,-.2271,0;1.5528,9.0132,0;3.3446,9.9017,0;5.2559,-.3508,0;6.541,1.1817,0;-2.4554,-.4956,0;8.3508,3.6201,0;-.5,.8716,0;6.0471,2.9991,0;4.7032,5.5885,0;2.283,1.307,0;1.1445,-1.4645,0;7.5095,6.1507,0;5.441,9.046,0;7.141,7.084,0;.6458,3.6521,0;.7672,.6414,0;1.0394,6.1689,0;3.8875,.0314,0;.4404,1.062,0;5.9572,5.2976,0;4.9336,3.6465,0;2.8929,8.5615,0;5.1322,1.058,0;2.4487,9.4575,0;5.8985,.4155,0;-2.9469,.4509,0;-2.5702,.9954,0;8.4912,2.5629,0;7.9519,2.1788,0;-1.5965,1.3633,0;6.9111,2.164,0;-1.598,-1.3574,0;7.8375,4.722,0;-.5421,-.4003,0;6.2736,3.5644,0;-.5868,-1.3584,0;6.2541,4.9538,0;4.1138,7.9306,0;3.2033,3.5399,0;3.1908,6.8523,0;4.1739,2.5044,0;5.5101,7.676,0;2.3774,3.5431,0;3.6651,5.5092,0;3.2029,.8196,0;.3827,-.3218,0;5.6226,4.4215,0;5.9869,6.3337,0;1.404,2.5031,0;2.069,6.6047,0;2.0057,5.6067,0;4.6983,.8011,0;4.3987,1.4416,0;1.2313,-1.957,0;8.0095,6.1517,0;5.2176,9.4933,0;7.4167,7.5012,0;.5598,4.1447,0;1.2368,.4695,0;.8173,6.6169,0;3.3952,-.0561,0;

Duplicates ChEBI10583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10583.sdf

Formula	C₂₄H₃₆O₂₅S₂
MW	788.65
InChIKey	ZNOZWUKQPJXOIG-RSUJQDKBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	25
HB_Donor	10
HB_Acceptor	14
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	23
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-9.5
logP	-5.8418
PSA	388.87
MR	147.099
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1078.96442
PM7_Total_Energy_ev	-11171.4797
PM7_Electronic_Energy_ev	-118581.79984
PM7_Dipole_Debye	20.05033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.482
PM7_LUMO_Energy_ev	4.254
PM7_COSMO_Area_square_ang	606.87
PM7_COSMO_Volue_cubic_ang	771.96
PM7_Electron_Affinity_ev	-4.254
PM7_Ionization_Energy_ev	5.482
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-0.614
PM7_Electronigativity_ev	0.614
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	0.03872185702547248
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[[(1~{R},3~{S},4~{R},5~{R},8~{S})-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-[[(1~{R},3~{R},4~{R},5~{R},8~{S})-8-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfonatooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] sulfate
SMILES	C1C2C(C(O1)C(C(O2)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)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)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)O
InChI	1/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/fC24H36O25S2/q-2
InChI_3D	1S/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/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:23,24,1,2,17,18,3,4,11,15,9,10,16,13,7,8,14,5,6,12,19,21,20,22,43,44,39,40,37,38,41,42,25,27,28,26,29,30,31,32,33,35,36,34,46,45,47,48,49,50,51/E:(33,34,35)(36,37,38)/F:m/E:m/CRV:50.6,51.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s9;s10;s11;s15;s16;s19;s23;s24;s7s22;s8s21;s12s20;s13;s14;s25d27d28s48;s26d29d30s49;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;s37;s38;s39;s40;s41;s42;s43;s44;/rC:-2.4504,.51,0;8.0042,2.6761,0;-1.5056,.8716,0;6.9928,2.6572,0;-1.5056,-.866,0;7.5835,4.2913,0;-.9053,-.0567,0;6.7438,3.7343,0;-.5,-.866,0;6.6378,4.6332,0;4.4761,7.586,0;3.2893,3.0474,0;3.6703,6.9937,0;3.7913,2.1825,0;5.3942,7.1896,0;2.2893,3.051,0;3.7839,5.9949,0;3.2881,1.3123,0;;5.8732,3.9888,0;5.5078,6.1909,0;1.7861,2.1807,0;2.0374,6.1057,0;4.2283,.9715,0;2.0045,10.3534,0;6.6647,-.2271,0;1.5528,9.0132,0;3.3446,9.9017,0;5.2559,-.3508,0;6.541,1.1817,0;-2.4554,-.4956,0;8.3508,3.6201,0;-.5,.8716,0;6.0471,2.9991,0;4.7032,5.5885,0;2.283,1.307,0;1.1445,-1.4645,0;7.5095,6.1507,0;5.441,9.046,0;7.141,7.084,0;.6458,3.6521,0;.7672,.6414,0;1.0394,6.1689,0;3.8875,.0314,0;.4404,1.062,0;5.9572,5.2976,0;4.9336,3.6465,0;2.8929,8.5615,0;5.1322,1.058,0;2.4487,9.4575,0;5.8985,.4155,0;-2.9469,.4509,0;-2.5702,.9954,0;8.4912,2.5629,0;7.9519,2.1788,0;-1.5965,1.3633,0;6.9111,2.164,0;-1.598,-1.3574,0;7.8375,4.722,0;-.5421,-.4003,0;6.2736,3.5644,0;-.5868,-1.3584,0;6.2541,4.9538,0;4.1138,7.9306,0;3.2033,3.5399,0;3.1908,6.8523,0;4.1739,2.5044,0;5.5101,7.676,0;2.3774,3.5431,0;3.6651,5.5092,0;3.2029,.8196,0;.3827,-.3218,0;5.6226,4.4215,0;5.9869,6.3337,0;1.404,2.5031,0;2.069,6.6047,0;2.0057,5.6067,0;4.6983,.8011,0;4.3987,1.4416,0;1.2313,-1.957,0;8.0095,6.1517,0;5.2176,9.4933,0;7.4167,7.5012,0;.5598,4.1447,0;1.2368,.4695,0;.8173,6.6169,0;3.3952,-.0561,0;
Duplicates	ChEBI10583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10583.sdf