CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187838_s0 (102238)

Formula C₃₉H₄₈O₂₆

MW 932.79

InChIKey IORDOZRNDCTETQ-DWJIEDQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 26

HB_Donor 17

HB_Acceptor 19

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -6.99

logP -6.6217

PSA 446.57

MR 204.943

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1021.9077

PM7_Total_Energy_ev -13113.79134

PM7_Electronic_Energy_ev -176565.82529

PM7_Dipole_Debye 1.79569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 667.39

PM7_COSMO_Volue_cubic_ang 997.52

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 3.1524286410131515

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-4-oxo-8-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3OC4C(C(C(C(O4)C(=O)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)C)O)O)O)C7C(C(C(C(O7)CO)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)c1c(O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c([C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C39H48O26/c1-8-19(45)22(48)29(55)38(59-8)64-33-17(34-26(52)23(49)20(46)14(6-40)61-34)31-16(12(44)5-13(60-31)9-2-3-10(42)11(43)4-9)32(18(33)35-27(53)24(50)21(47)15(7-41)62-35)63-39-30(56)25(51)28(54)36(65-39)37(57)58/h2-5,8,14-15,19-30,34-36,38-43,45-56H,6-7H2,1H3,(H,57,58)/f/h57H

InChI_3D 1S/C39H48O26/c1-8-19(45)22(48)29(55)38(59-8)64-33-17(34-26(52)23(49)20(46)14(6-40)61-34)31-16(12(44)5-13(60-31)9-2-3-10(42)11(43)4-9)32(18(33)35-27(53)24(50)21(47)15(7-41)62-35)63-39-30(56)25(51)28(54)36(65-39)37(57)58/h2-5,8,14-15,19-30,34-36,38-43,45-56H,6-7H2,1H3,(H,57,58)/t8-,14-,15+,19-,20-,21+,22-,23-,24+,25-,26-,27-,28+,29-,30-,34+,35+,36+,38+,39-/m0/s1

AuxInfo 1/1/N:37,1,2,3,13,38,39,32,4,9,10,15,14,33,34,5,6,7,29,27,28,26,23,24,25,20,21,22,31,30,8,11,12,17,18,19,16,36,35,62,63,47,48,40,59,57,58,56,53,54,55,50,51,52,61,60,41,49,46,42,43,44,64,65,45/E:(57,58)/F:37,1,2,3,13,38,39,32,4,9,10,15,14,33,34,5,6,7,29,27,28,26,23,24,25,20,21,22,31,30,8,11,12,17,18,19,16,36,35,62,63,47,48,40,59,57,58,56,53,54,55,50,51,52,61,60,49,41,46,42,43,44,64,65,45/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;;s6;s7;s16;s17;s18;s19;s20;s21;s22;;s23;s24;s26;s25;s26;s29;s27;s28;s30;s31;s32;s33;s34;d15;d16;s8s14;s17s33;s18s34;s19s35;s32s36;s9;s10;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s38;s39;s11s35;s12s36;s1;s2;s3;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.0961,-6.5832,0;.8674,3.2638,0;-1.5143,-.8772,0;2.0867,-4.8332,0;1.857,3.0876,0;-.8655,-1.645,0;3.0773,-5.0044,0;2.4989,3.8545,0;-1.2071,-2.5849,0;3.7152,-4.2343,0;-1.8208,4.5852,0;2.1611,4.7958,0;-2.1908,-2.7648,0;-2.8063,4.4153,0;3.3727,-3.2948,0;-1.1765,3.8204,0;-3.151,3.4711,0;1.1714,4.972,0;-2.8396,-1.997,0;2.3822,-3.1236,0;-1.5212,2.8762,0;-4.664,4.3505,0;-.3392,5.8554,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;1.2328,-7.0879,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;1.7342,-3.892,0;-2.5102,2.6967,0;7.5989,3.3751,0;7.6045,1.3674,0;2.9649,-7.0786,0;3.3729,2.2131,0;.0012,-2.1437,0;4.5975,-5.8713,0;4.0167,4.7256,0;-1.1994,-4.3349,0;5.2286,-3.3556,0;-2.4162,6.2308,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-2.8034,5.4153,0;3.3703,-2.2948,0;-.3104,3.3204,0;.1656,6.7186,0;-5.2312,-.6395,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.595,-4.9237,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.9083,-5.475,0;2.82,3.4713,0;-.7145,-2.6705,0;4.0383,-4.6159,0;-1.3878,4.8352,0;2.6538,4.8809,0;-2.0173,-3.2337,0;-3.2985,4.5031,0;3.865,-3.2072,0;-.8555,4.2037,0;-3.4742,3.0896,0;1.3441,5.4412,0;-3.1589,-2.3817,0;2.5525,-2.6535,0;-1.0287,2.7898,0;-4.9152,3.9182,0;-5.0962,4.6017,0;-4.4127,4.7828,0;-.7709,6.1077,0;-.5916,5.4237,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.5979,3.8751,0;8.0378,1.617,0;2.9675,-7.5785,0;3.8058,2.4633,0;.002,-2.6437,0;4.6001,-6.3713,0;4.0179,5.2256,0;-.7653,-4.583,0;5.6622,-3.6045,0;-2.0941,6.6132,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-3.2357,5.6666,0;3.8027,-2.0437,0;.1226,3.5704,0;-.082,7.153,0;-5.2348,-.1395,0;

Duplicates ChEBI187838_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187838_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187838_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187838_s0.sdf

Formula	C₃₉H₄₈O₂₆
MW	932.79
InChIKey	IORDOZRNDCTETQ-DWJIEDQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	26
HB_Donor	17
HB_Acceptor	19
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-6.99
logP	-6.6217
PSA	446.57
MR	204.943
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1021.9077
PM7_Total_Energy_ev	-13113.79134
PM7_Electronic_Energy_ev	-176565.82529
PM7_Dipole_Debye	1.79569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	667.39
PM7_COSMO_Volue_cubic_ang	997.52
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	3.1524286410131515
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-4-oxo-8-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-5-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(c(c3OC4C(C(C(C(O4)C(=O)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)C)O)O)O)C7C(C(C(C(O7)CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)c1c(O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c([C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C39H48O26/c1-8-19(45)22(48)29(55)38(59-8)64-33-17(34-26(52)23(49)20(46)14(6-40)61-34)31-16(12(44)5-13(60-31)9-2-3-10(42)11(43)4-9)32(18(33)35-27(53)24(50)21(47)15(7-41)62-35)63-39-30(56)25(51)28(54)36(65-39)37(57)58/h2-5,8,14-15,19-30,34-36,38-43,45-56H,6-7H2,1H3,(H,57,58)/f/h57H
InChI_3D	1S/C39H48O26/c1-8-19(45)22(48)29(55)38(59-8)64-33-17(34-26(52)23(49)20(46)14(6-40)61-34)31-16(12(44)5-13(60-31)9-2-3-10(42)11(43)4-9)32(18(33)35-27(53)24(50)21(47)15(7-41)62-35)63-39-30(56)25(51)28(54)36(65-39)37(57)58/h2-5,8,14-15,19-30,34-36,38-43,45-56H,6-7H2,1H3,(H,57,58)/t8-,14-,15+,19-,20-,21+,22-,23-,24+,25-,26-,27-,28+,29-,30-,34+,35+,36+,38+,39-/m0/s1
AuxInfo	1/1/N:37,1,2,3,13,38,39,32,4,9,10,15,14,33,34,5,6,7,29,27,28,26,23,24,25,20,21,22,31,30,8,11,12,17,18,19,16,36,35,62,63,47,48,40,59,57,58,56,53,54,55,50,51,52,61,60,41,49,46,42,43,44,64,65,45/E:(57,58)/F:37,1,2,3,13,38,39,32,4,9,10,15,14,33,34,5,6,7,29,27,28,26,23,24,25,20,21,22,31,30,8,11,12,17,18,19,16,36,35,62,63,47,48,40,59,57,58,56,53,54,55,50,51,52,61,60,49,41,46,42,43,44,64,65,45/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;;s4d13;s5s13;;s6;s7;s16;s17;s18;s19;s20;s21;s22;;s23;s24;s26;s25;s26;s29;s27;s28;s30;s31;s32;s33;s34;d15;d16;s8s14;s17s33;s18s34;s19s35;s32s36;s9;s10;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s38;s39;s11s35;s12s36;s1;s2;s3;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.9988,2.8749,0;5.8638,3.3766,0;5.8651,1.3715,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7339,2.8733,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.0961,-6.5832,0;.8674,3.2638,0;-1.5143,-.8772,0;2.0867,-4.8332,0;1.857,3.0876,0;-.8655,-1.645,0;3.0773,-5.0044,0;2.4989,3.8545,0;-1.2071,-2.5849,0;3.7152,-4.2343,0;-1.8208,4.5852,0;2.1611,4.7958,0;-2.1908,-2.7648,0;-2.8063,4.4153,0;3.3727,-3.2948,0;-1.1765,3.8204,0;-3.151,3.4711,0;1.1714,4.972,0;-2.8396,-1.997,0;2.3822,-3.1236,0;-1.5212,2.8762,0;-4.664,4.3505,0;-.3392,5.8554,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;1.2328,-7.0879,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;1.7342,-3.892,0;-2.5102,2.6967,0;7.5989,3.3751,0;7.6045,1.3674,0;2.9649,-7.0786,0;3.3729,2.2131,0;.0012,-2.1437,0;4.5975,-5.8713,0;4.0167,4.7256,0;-1.1994,-4.3349,0;5.2286,-3.3556,0;-2.4162,6.2308,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-2.8034,5.4153,0;3.3703,-2.2948,0;-.3104,3.3204,0;.1656,6.7186,0;-5.2312,-.6395,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.566,3.1253,0;5.8635,3.8766,0;5.8632,.8715,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;1.595,-4.9237,0;1.6857,2.6179,0;-.5451,-1.2612,0;2.9083,-5.475,0;2.82,3.4713,0;-.7145,-2.6705,0;4.0383,-4.6159,0;-1.3878,4.8352,0;2.6538,4.8809,0;-2.0173,-3.2337,0;-3.2985,4.5031,0;3.865,-3.2072,0;-.8555,4.2037,0;-3.4742,3.0896,0;1.3441,5.4412,0;-3.1589,-2.3817,0;2.5525,-2.6535,0;-1.0287,2.7898,0;-4.9152,3.9182,0;-5.0962,4.6017,0;-4.4127,4.7828,0;-.7709,6.1077,0;-.5916,5.4237,0;-4.1147,-.6983,0;-4.6083,-1.568,0;7.5979,3.8751,0;8.0378,1.617,0;2.9675,-7.5785,0;3.8058,2.4633,0;.002,-2.6437,0;4.6001,-6.3713,0;4.0179,5.2256,0;-.7653,-4.583,0;5.6622,-3.6045,0;-2.0941,6.6132,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-3.2357,5.6666,0;3.8027,-2.0437,0;.1226,3.5704,0;-.082,7.153,0;-5.2348,-.1395,0;
Duplicates	ChEBI187838_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187838_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187838_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187838_s0.sdf