CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193923_s0 (107267)

Formula C₂₄H₄₀O₂₀

MW 648.57

InChIKey XLEAAYFZKYQCTA-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 20

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.4

logP -7.6013

PSA 324.44

MR 131.173

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -852.10645

PM7_Total_Energy_ev -9393.28151

PM7_Electronic_Energy_ev -102154.82961

PM7_Dipole_Debye 8.2753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 524.81

PM7_COSMO_Volue_cubic_ang 707.42

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 2.824901486097795

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OCC4C(C(C(C(O4)O)O)O)O)C)O)O)C)O)O)O)O)O)O

Canonical_SMILES O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C24H40O20/c1-4-7(25)12(30)18(23(39-4)38-3-6-9(27)10(28)15(33)21(37)41-6)44-24-19(13(31)8(26)5(2)40-24)43-22-16(34)11(29)14(32)17(42-22)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C24H40O20/c1-4-7(25)12(30)18(23(39-4)38-3-6-9(27)10(28)15(33)21(37)41-6)44-24-19(13(31)8(26)5(2)40-24)43-22-16(34)11(29)14(32)17(42-22)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/t4-,5+,6-,7+,8+,9-,10-,11+,12-,13+,14-,15-,16+,17-,18-,19+,21-,22-,23-,24-/m1/s1

AuxInfo 1/1/N:23,22,24,16,15,17,10,9,8,5,4,7,6,3,12,11,2,14,13,1,19,18,21,20,38,37,36,33,32,35,34,31,40,39,25,30,41,44,28,27,29,26,42,43/E:(35,36)/F:23,22,24,16,15,17,10,9,8,5,4,7,6,3,12,11,2,14,13,1,19,18,21,20,38,37,36,33,32,35,34,31,40,39,30,25,41,44,28,27,29,26,42,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s6;s7;s9;s10;s8;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s15s20;s16s21;s17s19;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s13s18;s14s20;s21s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.124,5.7326,0;1.8241,5.0831,0;4.7777,.5178,0;7.2565,5.2352,0;2.6902,5.5831,0;5.7606,.3335,0;.8675,.4975,0;8.1328,6.7326,0;1.8182,4.0831,0;4.4403,1.4592,0;3.5592,5.0779,0;6.4128,1.0984,0;6.3889,5.7429,0;.8675,1.5027,0;7.2653,7.2403,0;2.6872,3.578,0;5.0925,2.2241,0;4.1594,6.7218,0;7.9385,1.9555,0;5.7839,4.1008,0;-2.1987,2.6108,0;0,2.0104,0;3.5622,4.0728,0;6.082,2.0476,0;6.3889,6.748,0;-.5734,3.2096,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;9.8495,6.0246,0;.8386,4.9134,0;3.7917,.3509,0;8.376,3.8901,0;1.5667,6.9248,0;5.146,-1.305,0;1.8525,.6702,0;8.7426,8.3729,0;6.6301,8.0126,0;1.2132,2.441,0;3.3247,2.8075,0;5.4382,3.1624,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;8.2927,5.2619,0;1.654,5.5533,0;4.7733,.0178,0;6.9332,4.8537,0;3.0123,5.9655,0;6.1914,.0797,0;1.0376,.0273,0;8.6245,6.6419,0;1.3262,4.1724,0;4.0058,1.2118,0;4.0517,4.9916,0;6.7304,.7123,0;5.8967,5.8307,0;1.3597,1.4149,0;7.5897,7.6208,0;2.364,3.1965,0;4.661,2.4767,0;3.6897,6.8933,0;4.6291,6.5503,0;4.3309,7.1915,0;7.6937,2.3914,0;8.3745,2.2004,0;8.1834,1.5196,0;5.3148,4.2736,0;6.2531,3.9279,0;-.7463,3.6788,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.1682,5.6394,0;.5187,5.2977,0;3.6175,-.1177,0;8.2032,3.421,0;1.7382,7.3945,0;5.4636,-1.6911,0;2.1735,.2869,0;9.2356,8.4563,0;6.1368,7.9306,0;

Duplicates ChEBI193923_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193923_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193923_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193923_s0.sdf

Formula	C₂₄H₄₀O₂₀
MW	648.57
InChIKey	XLEAAYFZKYQCTA-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	20
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.4
logP	-7.6013
PSA	324.44
MR	131.173
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-852.10645
PM7_Total_Energy_ev	-9393.28151
PM7_Electronic_Energy_ev	-102154.82961
PM7_Dipole_Debye	8.2753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	524.81
PM7_COSMO_Volue_cubic_ang	707.42
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	2.824901486097795
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OCC4C(C(C(C(O4)O)O)O)O)C)O)O)C)O)O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C24H40O20/c1-4-7(25)12(30)18(23(39-4)38-3-6-9(27)10(28)15(33)21(37)41-6)44-24-19(13(31)8(26)5(2)40-24)43-22-16(34)11(29)14(32)17(42-22)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C24H40O20/c1-4-7(25)12(30)18(23(39-4)38-3-6-9(27)10(28)15(33)21(37)41-6)44-24-19(13(31)8(26)5(2)40-24)43-22-16(34)11(29)14(32)17(42-22)20(35)36/h4-19,21-34,37H,3H2,1-2H3,(H,35,36)/t4-,5+,6-,7+,8+,9-,10-,11+,12-,13+,14-,15-,16+,17-,18-,19+,21-,22-,23-,24-/m1/s1
AuxInfo	1/1/N:23,22,24,16,15,17,10,9,8,5,4,7,6,3,12,11,2,14,13,1,19,18,21,20,38,37,36,33,32,35,34,31,40,39,25,30,41,44,28,27,29,26,42,43/E:(35,36)/F:23,22,24,16,15,17,10,9,8,5,4,7,6,3,12,11,2,14,13,1,19,18,21,20,38,37,36,33,32,35,34,31,40,39,30,25,41,44,28,27,29,26,42,43/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;s6;s7;s4;s5;s6;s7;s9;s10;s8;s11;s12;s13;s14;s15;s16;s17;d1;s2s18;s15s20;s16s21;s17s19;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s13s18;s14s20;s21s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;8.124,5.7326,0;1.8241,5.0831,0;4.7777,.5178,0;7.2565,5.2352,0;2.6902,5.5831,0;5.7606,.3335,0;.8675,.4975,0;8.1328,6.7326,0;1.8182,4.0831,0;4.4403,1.4592,0;3.5592,5.0779,0;6.4128,1.0984,0;6.3889,5.7429,0;.8675,1.5027,0;7.2653,7.2403,0;2.6872,3.578,0;5.0925,2.2241,0;4.1594,6.7218,0;7.9385,1.9555,0;5.7839,4.1008,0;-2.1987,2.6108,0;0,2.0104,0;3.5622,4.0728,0;6.082,2.0476,0;6.3889,6.748,0;-.5734,3.2096,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;9.8495,6.0246,0;.8386,4.9134,0;3.7917,.3509,0;8.376,3.8901,0;1.5667,6.9248,0;5.146,-1.305,0;1.8525,.6702,0;8.7426,8.3729,0;6.6301,8.0126,0;1.2132,2.441,0;3.3247,2.8075,0;5.4382,3.1624,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;8.2927,5.2619,0;1.654,5.5533,0;4.7733,.0178,0;6.9332,4.8537,0;3.0123,5.9655,0;6.1914,.0797,0;1.0376,.0273,0;8.6245,6.6419,0;1.3262,4.1724,0;4.0058,1.2118,0;4.0517,4.9916,0;6.7304,.7123,0;5.8967,5.8307,0;1.3597,1.4149,0;7.5897,7.6208,0;2.364,3.1965,0;4.661,2.4767,0;3.6897,6.8933,0;4.6291,6.5503,0;4.3309,7.1915,0;7.6937,2.3914,0;8.3745,2.2004,0;8.1834,1.5196,0;5.3148,4.2736,0;6.2531,3.9279,0;-.7463,3.6788,0;-1.9551,-1.2359,0;.9521,-1.8113,0;10.1682,5.6394,0;.5187,5.2977,0;3.6175,-.1177,0;8.2032,3.421,0;1.7382,7.3945,0;5.4636,-1.6911,0;2.1735,.2869,0;9.2356,8.4563,0;6.1368,7.9306,0;
Duplicates	ChEBI193923_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193923_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193923_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193923_s0.sdf