CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190891_s0 (104776)

Formula C₂₆H₂₈O₁₆

MW 596.5

InChIKey AHFZKPLQLIPVDO-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 16

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.14

logP -2.4906

PSA 262.36

MR 131.879

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -614.48229

PM7_Total_Energy_ev -8295.21595

PM7_Electronic_Energy_ev -83367.996

PM7_Dipole_Debye 5.11884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.593

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 488.04

PM7_COSMO_Volue_cubic_ang 630.14

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.593

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -5.1955

PM7_Electronigativity_ev 5.1955

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 3.069155230244457

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[(2~{S},3~{S})-3-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5,7-dihydroxy-4-oxo-chroman-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3C(C(=O)c4c(cc(cc4O)O)O3)OC5C(C(C(O5)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1cccc(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C26H28O16/c27-7-13-15(30)19(34)26(40-13)41-22-16(31)14-11(29)5-9(28)6-12(14)39-21(22)8-2-1-3-10(4-8)38-25-20(35)17(32)18(33)23(42-25)24(36)37/h1-6,13,15,17-23,25-30,32-35H,7H2,(H,36,37)/f/h36H

InChI_3D 1S/C26H28O16/c27-7-13-15(30)19(34)26(40-13)41-22-16(31)14-11(29)5-9(28)6-12(14)39-21(22)8-2-1-3-10(4-8)38-25-20(35)17(32)18(33)23(42-25)24(36)37/h1-6,13,15,17-23,25-30,32-35H,7H2,(H,36,37)/t13-,15-,17+,18-,19+,20+,21+,22-,23-,25+,26-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,26,8,11,10,12,9,23,7,20,13,19,18,22,21,15,16,17,14,24,25,40,32,33,37,27,36,35,39,38,28,34,41,29,31,42,30/E:(36,37)/F:1,2,3,4,6,5,26,8,11,10,12,9,23,7,20,13,19,18,22,21,15,16,17,14,24,25,40,32,33,37,27,36,35,39,38,34,28,41,29,31,42,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d3s4;s5d6;s6d7;s7;;s8;s13s15;s14;s17;s18;;s19;s20;s20;s21;s22;s23;d13;d14;s9s15;s17s24;s23s25;s11;s12;s14;s18;s19;s20;s21;s22;s26;s10s24;s16s25;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;8.574,3.2366,0;3.4774,1.0034,0;3.4761,-.0036,0;8.2258,4.174,0;8.2231,5.1791,0;7.3542,5.6743,0;7.7582,.0719,0;6.4881,5.1745,0;7.1153,.8398,0;7.2251,-.7741,0;6.4908,4.1693,0;6.1854,.4679,0;6.627,-2.4187,0;2.5998,-1.5032,0;7.9363,2.4663,0;2.6052,1.5109,0;7.3597,3.6639,0;6.2539,-.5343,0;-.8675,1.5031,0;.8675,-1.4978,0;9.56,3.0694,0;8.814,6.8264,0;6.227,7.0129,0;8.9764,1.3283,0;5.5036,4.9991,0;6.6483,1.7241,0;6.2853,-3.3585,0;6.1476,3.23,0;5.2002,.2965,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;8.7178,4.2631,0;8.7158,5.0941,0;7.6742,6.0585,0;8.1513,-.2371,0;6.3167,5.6442,0;7.5304,1.1186,0;7.6741,-.9941,0;5.9983,4.2557,0;6.0489,.949,0;7.0969,-2.5896,0;6.1572,-2.2478,0;-1.2998,1.2518,0;1.3004,-1.748,0;9.7341,2.6007,0;9.306,6.9155,0;6.3972,7.4831,0;9.4613,1.2063,0;5.1815,5.3816,0;6.9144,2.1473,0;6.6068,-3.7414,0;

Duplicates ChEBI190891_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190891_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190891_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190891_s0.sdf

Formula	C₂₆H₂₈O₁₆
MW	596.5
InChIKey	AHFZKPLQLIPVDO-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	16
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.14
logP	-2.4906
PSA	262.36
MR	131.879
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-614.48229
PM7_Total_Energy_ev	-8295.21595
PM7_Electronic_Energy_ev	-83367.996
PM7_Dipole_Debye	5.11884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.593
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	488.04
PM7_COSMO_Volue_cubic_ang	630.14
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.593
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-5.1955
PM7_Electronigativity_ev	5.1955
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	3.069155230244457
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[3-[(2~{S},3~{S})-3-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5,7-dihydroxy-4-oxo-chroman-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3C(C(=O)c4c(cc(cc4O)O)O3)OC5C(C(C(O5)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1cccc(c1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C26H28O16/c27-7-13-15(30)19(34)26(40-13)41-22-16(31)14-11(29)5-9(28)6-12(14)39-21(22)8-2-1-3-10(4-8)38-25-20(35)17(32)18(33)23(42-25)24(36)37/h1-6,13,15,17-23,25-30,32-35H,7H2,(H,36,37)/f/h36H
InChI_3D	1S/C26H28O16/c27-7-13-15(30)19(34)26(40-13)41-22-16(31)14-11(29)5-9(28)6-12(14)39-21(22)8-2-1-3-10(4-8)38-25-20(35)17(32)18(33)23(42-25)24(36)37/h1-6,13,15,17-23,25-30,32-35H,7H2,(H,36,37)/t13-,15-,17+,18-,19+,20+,21+,22-,23-,25+,26-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,26,8,11,10,12,9,23,7,20,13,19,18,22,21,15,16,17,14,24,25,40,32,33,37,27,36,35,39,38,28,34,41,29,31,42,30/E:(36,37)/F:1,2,3,4,6,5,26,8,11,10,12,9,23,7,20,13,19,18,22,21,15,16,17,14,24,25,40,32,33,37,27,36,35,39,38,34,28,41,29,31,42,30/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;d3s4;s5d6;s6d7;s7;;s8;s13s15;s14;s17;s18;;s19;s20;s20;s21;s22;s23;d13;d14;s9s15;s17s24;s23s25;s11;s12;s14;s18;s19;s20;s21;s22;s26;s10s24;s16s25;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s32;s33;s34;s35;s36;s37;s38;s39;s40;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;8.574,3.2366,0;3.4774,1.0034,0;3.4761,-.0036,0;8.2258,4.174,0;8.2231,5.1791,0;7.3542,5.6743,0;7.7582,.0719,0;6.4881,5.1745,0;7.1153,.8398,0;7.2251,-.7741,0;6.4908,4.1693,0;6.1854,.4679,0;6.627,-2.4187,0;2.5998,-1.5032,0;7.9363,2.4663,0;2.6052,1.5109,0;7.3597,3.6639,0;6.2539,-.5343,0;-.8675,1.5031,0;.8675,-1.4978,0;9.56,3.0694,0;8.814,6.8264,0;6.227,7.0129,0;8.9764,1.3283,0;5.5036,4.9991,0;6.6483,1.7241,0;6.2853,-3.3585,0;6.1476,3.23,0;5.2002,.2965,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;8.7178,4.2631,0;8.7158,5.0941,0;7.6742,6.0585,0;8.1513,-.2371,0;6.3167,5.6442,0;7.5304,1.1186,0;7.6741,-.9941,0;5.9983,4.2557,0;6.0489,.949,0;7.0969,-2.5896,0;6.1572,-2.2478,0;-1.2998,1.2518,0;1.3004,-1.748,0;9.7341,2.6007,0;9.306,6.9155,0;6.3972,7.4831,0;9.4613,1.2063,0;5.1815,5.3816,0;6.9144,2.1473,0;6.6068,-3.7414,0;
Duplicates	ChEBI190891_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190891_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190891_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190891_s0.sdf