CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190907_s0 (104790)

Formula C₂₆H₂₆O₁₃

MW 546.48

InChIKey SWOMXLWHYVUKBJ-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.57

logP 0.2166

PSA 216.58

MR 131.686

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.90501

PM7_Total_Energy_ev -7382.8921

PM7_Electronic_Energy_ev -71260.05473

PM7_Dipole_Debye 3.99733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 452.83

PM7_COSMO_Volue_cubic_ang 586.55

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 3.0630942293645

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

SMILES c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)CC(C(O2)(C)C)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1)C[C@H](C(O2)(C)C)O

InChI 1/C26H26O13/c1-26(2)15(29)6-10-5-9(3-4-13(10)39-26)21-22(17(30)16-12(28)7-11(27)8-14(16)36-21)37-25-20(33)18(31)19(32)23(38-25)24(34)35/h3-5,7-8,15,18-20,23,25,27-29,31-33H,6H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C26H26O13/c1-26(2)15(29)6-10-5-9(3-4-13(10)39-26)21-22(17(30)16-12(28)7-11(27)8-14(16)36-21)37-25-20(33)18(31)19(32)23(38-25)24(34)35/h3-5,7-8,15,18-20,23,25,27-29,31-33H,6H2,1-2H3,(H,34,35)/t15-,18-,19+,20+,23+,25+/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,20,22,13,15,18,16,23,24,32,33,35,27,37,36,38,28,34,29,39,31,30/E:(1,2)(34,35)/F:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,20,22,13,15,18,16,23,24,32,33,35,27,37,36,38,34,28,29,39,31,30/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d4s7;s4d5;s5d7;s6;s7;d13s14;;s8;s16;s17;s18;s20;s21;s22;s19;s24;s24;d14;d16;s10s13;s9s24;s18s23;s11;s12;s16;s19;s20;s21;s22;s15s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s32;s33;s34;s35;s36;s37;s38;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;-1.7302,-3.0155,0;-3.4752,-3.0087,0;;-2.6069,-1.5055,0;1.736,-.0012,0;1.7374,1.0057,0;-1.7346,-2.0085,0;-2.6047,-3.5124,0;-3.4714,-2.0081,0;-.8653,-.5013,0;-2.6075,-.504,0;-1.7376,.0019,0;-1.333,4.1438,0;2.6026,-.5032,0;-2.3161,3.9607,0;3.4761,-.0036,0;-3.307,4.1296,0;-3.9432,3.358,0;-3.5985,2.4192,0;-2.6076,2.2503,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.4744,-.0056,0;-.6829,3.384,0;-.8628,-1.5104,0;2.6052,1.5109,0;-1.9614,3.0202,0;-2.6086,-4.5124,0;-4.3373,-1.5078,0;-1.0001,5.0868,0;4.0695,-1.6499,0;-4.8292,4.9929,0;-5.4546,2.4758,0;-3.5938,1.4192,0;-1.7407,1.7519,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;-1.2975,-3.266,0;-3.9088,-3.2577,0;2.9228,-.8872,0;2.2803,-.8855,0;-2.32,4.4607,0;3.9687,.0821,0;-3.1392,4.6006,0;-4.2672,3.7389,0;-4.0906,2.3305,0;-2.7769,1.7799,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.0426,-4.7607,0;-4.3371,-1.0078,0;-.5086,5.1784,0;4.5616,-1.7383,0;-4.8331,5.4929,0;-5.8888,2.7237,0;-4.0256,1.1672,0;

Duplicates ChEBI190907_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190907_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190907_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190907_s0.sdf

Formula	C₂₆H₂₆O₁₃
MW	546.48
InChIKey	SWOMXLWHYVUKBJ-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.57
logP	0.2166
PSA	216.58
MR	131.686
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.90501
PM7_Total_Energy_ev	-7382.8921
PM7_Electronic_Energy_ev	-71260.05473
PM7_Dipole_Debye	3.99733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	452.83
PM7_COSMO_Volue_cubic_ang	586.55
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	3.0630942293645
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[5,7-dihydroxy-2-[(3~{R})-3-hydroxy-2,2-dimethyl-chroman-6-yl]-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc2c(cc1c3c(c(=O)c4c(o3)cc(cc4O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)CC(C(O2)(C)C)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1)C[C@H](C(O2)(C)C)O
InChI	1/C26H26O13/c1-26(2)15(29)6-10-5-9(3-4-13(10)39-26)21-22(17(30)16-12(28)7-11(27)8-14(16)36-21)37-25-20(33)18(31)19(32)23(38-25)24(34)35/h3-5,7-8,15,18-20,23,25,27-29,31-33H,6H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C26H26O13/c1-26(2)15(29)6-10-5-9(3-4-13(10)39-26)21-22(17(30)16-12(28)7-11(27)8-14(16)36-21)37-25-20(33)18(31)19(32)23(38-25)24(34)35/h3-5,7-8,15,18-20,23,25,27-29,31-33H,6H2,1-2H3,(H,34,35)/t15-,18-,19+,20+,23+,25+/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,20,22,13,15,18,16,23,24,32,33,35,27,37,36,38,28,34,29,39,31,30/E:(1,2)(34,35)/F:25,26,1,2,3,17,5,4,6,8,11,12,9,10,19,7,14,21,20,22,13,15,18,16,23,24,32,33,35,27,37,36,38,34,28,29,39,31,30/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s3;s2d8;d4s7;s4d5;s5d7;s6;s7;d13s14;;s8;s16;s17;s18;s20;s21;s22;s19;s24;s24;d14;d16;s10s13;s9s24;s18s23;s11;s12;s16;s19;s20;s21;s22;s15s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s32;s33;s34;s35;s36;s37;s38;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;-1.7302,-3.0155,0;-3.4752,-3.0087,0;;-2.6069,-1.5055,0;1.736,-.0012,0;1.7374,1.0057,0;-1.7346,-2.0085,0;-2.6047,-3.5124,0;-3.4714,-2.0081,0;-.8653,-.5013,0;-2.6075,-.504,0;-1.7376,.0019,0;-1.333,4.1438,0;2.6026,-.5032,0;-2.3161,3.9607,0;3.4761,-.0036,0;-3.307,4.1296,0;-3.9432,3.358,0;-3.5985,2.4192,0;-2.6076,2.2503,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-3.4744,-.0056,0;-.6829,3.384,0;-.8628,-1.5104,0;2.6052,1.5109,0;-1.9614,3.0202,0;-2.6086,-4.5124,0;-4.3373,-1.5078,0;-1.0001,5.0868,0;4.0695,-1.6499,0;-4.8292,4.9929,0;-5.4546,2.4758,0;-3.5938,1.4192,0;-1.7407,1.7519,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;-1.2975,-3.266,0;-3.9088,-3.2577,0;2.9228,-.8872,0;2.2803,-.8855,0;-2.32,4.4607,0;3.9687,.0821,0;-3.1392,4.6006,0;-4.2672,3.7389,0;-4.0906,2.3305,0;-2.7769,1.7799,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-3.0426,-4.7607,0;-4.3371,-1.0078,0;-.5086,5.1784,0;4.5616,-1.7383,0;-4.8331,5.4929,0;-5.8888,2.7237,0;-4.0256,1.1672,0;
Duplicates	ChEBI190907_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190907_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190907_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190907_s0.sdf