CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189417_s0 (103650)

Formula C₃₀H₅₂O₂₆

MW 828.73

InChIKey AKFRFUPYIPBPQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 26

HB_Donor 17

HB_Acceptor 17

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 26

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -9.32

logP -11.9246

PSA 426.98

MR 165.27

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1107.77575

PM7_Total_Energy_ev -12063.19896

PM7_Electronic_Energy_ev -146580.48298

PM7_Dipole_Debye 7.95603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev 0.496

PM7_COSMO_Area_square_ang 647.3

PM7_COSMO_Volue_cubic_ang 900.86

PM7_Electron_Affinity_ev -0.496

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 10.638

PM7_Global_Hardness_ev 5.319

PM7_Global_Softness_ev 0.18800526414739613

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.32975

PM7_Electrophilicity_ev 2.1866261515322427

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{R},3~{S},4~{R},5~{S},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(OC4CO)OC5C(C(C(OC5CO)O)O)O)O)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-25(56-28-20(44)14(38)12(36)7(2-32)51-28)17(41)22(46)30(53-10)55-24-9(4-34)52-29(21(45)16(24)40)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2

InChI_3D 1S/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-25(56-28-20(44)14(38)12(36)7(2-32)51-28)17(41)22(46)30(53-10)55-24-9(4-34)52-29(21(45)16(24)40)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-,28+,29+,30+/m1/s1

AuxInfo 1/0/N:27,26,28,29,30,17,16,18,19,20,7,6,2,1,3,4,5,13,12,11,14,15,8,9,10,21,25,22,23,24,50,49,51,52,42,41,37,36,38,39,40,45,44,43,46,47,48,56,33,32,31,34,35,54,55,53/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s11;s14;s15;s12;s16;s17;s18;s19;s20;s16s22;s17s25;s18s21;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s21;s26;s27;s28;s29;s10s22;s8s23;s9s24;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:;6.1852,.8438,0;1.3187,13.1967,0;1.0896,8.7284,0;.8342,4.2616,0;-.8675,.4975,0;6.8363,1.6029,0;2.3047,13.0298,0;2.0746,8.5557,0;1.8182,4.0831,0;.8675,.4975,0;5.2013,1.0224,0;.9648,14.132,0;.7412,9.6658,0;.4914,5.201,0;-.8675,1.5027,0;6.4999,2.5502,0;2.9433,13.806,0;2.7177,9.3283,0;2.4659,4.8519,0;1.6034,14.9083,0;.8675,1.5027,0;1.3843,10.4383,0;1.139,5.9698,0;4.8649,1.9697,0;-2.5903,1.1954,0;6.5206,4.3001,0;4.4537,14.6898,0;4.2333,10.2032,0;3.5854,3.5068,0;0,2.0104,0;5.5126,2.7384,0;2.5959,14.7492,0;2.3759,10.2735,0;2.1296,5.7991,0;1.1236,-1.3417,0;5.5753,-.7964,0;-.4014,12.8744,0;-.6324,8.4162,0;-.1507,4.089,0;-1.4629,-1.1481,0;7.9479,.2513,0;2.5912,.7997,0;4.2153,.8556,0;-.1744,15.4605,0;-.3902,11.0009,0;-.6321,6.5428,0;1.9325,15.8526,0;-3.5748,1.0198,0;6.5325,5.3,0;5.3168,15.1948,0;5.0994,10.7031,0;1.2132,2.441,0;1.719,11.3807,0;1.4792,6.9101,0;4.2252,2.7383,0;-.321,-.3833,0;6.616,.59,0;1.3231,12.6967,0;1.091,8.2284,0;.8328,3.7616,0;-1.36,.5838,0;7.2715,1.8491,0;2.7399,12.7836,0;2.5083,8.307,0;2.2505,3.8319,0;1.0376,.0273,0;5.1983,.5224,0;.5347,13.877,0;.3096,9.4133,0;.0583,4.9511,0;-1.0404,1.9719,0;6.9932,2.6321,0;3.2676,13.4255,0;3.0398,8.9458,0;2.9004,5.0993,0;1.1675,15.1532,0;1.3597,1.4149,0;.9499,10.6858,0;.706,6.2198,0;4.4304,1.7222,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.0206,4.2941,0;6.0207,4.306,0;4.7062,14.2583,0;4.2012,15.1214,0;4.4833,9.7701,0;3.9833,10.6362,0;3.2011,3.187,0;3.9697,3.8267,0;.9521,-1.8113,0;5.894,-1.1817,0;-.5673,12.4027,0;-.8011,7.9455,0;-.3222,3.6193,0;-1.9551,-1.2359,0;8.4411,.3333,0;2.9122,.4164,0;4.041,.3869,0;-.6658,15.3684,0;-.8821,10.9117,0;-1.1246,6.4564,0;2.4237,15.9461,0;-3.7449,.5497,0;6.9684,5.5448,0;5.7513,14.9474,0;5.5324,10.4531,0;

Duplicates ChEBI189417_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189417_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189417_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189417_s0.sdf

Formula	C₃₀H₅₂O₂₆
MW	828.73
InChIKey	AKFRFUPYIPBPQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	26
HB_Donor	17
HB_Acceptor	17
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	26
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-9.32
logP	-11.9246
PSA	426.98
MR	165.27
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1107.77575
PM7_Total_Energy_ev	-12063.19896
PM7_Electronic_Energy_ev	-146580.48298
PM7_Dipole_Debye	7.95603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	0.496
PM7_COSMO_Area_square_ang	647.3
PM7_COSMO_Volue_cubic_ang	900.86
PM7_Electron_Affinity_ev	-0.496
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	10.638
PM7_Global_Hardness_ev	5.319
PM7_Global_Softness_ev	0.18800526414739613
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.32975
PM7_Electrophilicity_ev	2.1866261515322427
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{R},3~{S},4~{R},5~{S},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(OC4CO)OC5C(C(C(OC5CO)O)O)O)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-25(56-28-20(44)14(38)12(36)7(2-32)51-28)17(41)22(46)30(53-10)55-24-9(4-34)52-29(21(45)16(24)40)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2
InChI_3D	1S/C30H52O26/c31-1-6-11(35)13(37)19(43)27(50-6)48-5-10-25(56-28-20(44)14(38)12(36)7(2-32)51-28)17(41)22(46)30(53-10)55-24-9(4-34)52-29(21(45)16(24)40)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19-,20+,21+,22+,23-,24-,25-,26+,27-,28+,29+,30+/m1/s1
AuxInfo	1/0/N:27,26,28,29,30,17,16,18,19,20,7,6,2,1,3,4,5,13,12,11,14,15,8,9,10,21,25,22,23,24,50,49,51,52,42,41,37,36,38,39,40,45,44,43,46,47,48,56,33,32,31,34,35,54,55,53/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s11;s14;s15;s12;s16;s17;s18;s19;s20;s16s22;s17s25;s18s21;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s21;s26;s27;s28;s29;s10s22;s8s23;s9s24;s25s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:;6.1852,.8438,0;1.3187,13.1967,0;1.0896,8.7284,0;.8342,4.2616,0;-.8675,.4975,0;6.8363,1.6029,0;2.3047,13.0298,0;2.0746,8.5557,0;1.8182,4.0831,0;.8675,.4975,0;5.2013,1.0224,0;.9648,14.132,0;.7412,9.6658,0;.4914,5.201,0;-.8675,1.5027,0;6.4999,2.5502,0;2.9433,13.806,0;2.7177,9.3283,0;2.4659,4.8519,0;1.6034,14.9083,0;.8675,1.5027,0;1.3843,10.4383,0;1.139,5.9698,0;4.8649,1.9697,0;-2.5903,1.1954,0;6.5206,4.3001,0;4.4537,14.6898,0;4.2333,10.2032,0;3.5854,3.5068,0;0,2.0104,0;5.5126,2.7384,0;2.5959,14.7492,0;2.3759,10.2735,0;2.1296,5.7991,0;1.1236,-1.3417,0;5.5753,-.7964,0;-.4014,12.8744,0;-.6324,8.4162,0;-.1507,4.089,0;-1.4629,-1.1481,0;7.9479,.2513,0;2.5912,.7997,0;4.2153,.8556,0;-.1744,15.4605,0;-.3902,11.0009,0;-.6321,6.5428,0;1.9325,15.8526,0;-3.5748,1.0198,0;6.5325,5.3,0;5.3168,15.1948,0;5.0994,10.7031,0;1.2132,2.441,0;1.719,11.3807,0;1.4792,6.9101,0;4.2252,2.7383,0;-.321,-.3833,0;6.616,.59,0;1.3231,12.6967,0;1.091,8.2284,0;.8328,3.7616,0;-1.36,.5838,0;7.2715,1.8491,0;2.7399,12.7836,0;2.5083,8.307,0;2.2505,3.8319,0;1.0376,.0273,0;5.1983,.5224,0;.5347,13.877,0;.3096,9.4133,0;.0583,4.9511,0;-1.0404,1.9719,0;6.9932,2.6321,0;3.2676,13.4255,0;3.0398,8.9458,0;2.9004,5.0993,0;1.1675,15.1532,0;1.3597,1.4149,0;.9499,10.6858,0;.706,6.2198,0;4.4304,1.7222,0;-2.5025,.7032,0;-2.6781,1.6877,0;7.0206,4.2941,0;6.0207,4.306,0;4.7062,14.2583,0;4.2012,15.1214,0;4.4833,9.7701,0;3.9833,10.6362,0;3.2011,3.187,0;3.9697,3.8267,0;.9521,-1.8113,0;5.894,-1.1817,0;-.5673,12.4027,0;-.8011,7.9455,0;-.3222,3.6193,0;-1.9551,-1.2359,0;8.4411,.3333,0;2.9122,.4164,0;4.041,.3869,0;-.6658,15.3684,0;-.8821,10.9117,0;-1.1246,6.4564,0;2.4237,15.9461,0;-3.7449,.5497,0;6.9684,5.5448,0;5.7513,14.9474,0;5.5324,10.4531,0;
Duplicates	ChEBI189417_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189417_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189417_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189417_s0.sdf