CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196038 (2538800)

Formula C₂₆H₂₈O₁₃

MW 548.5

InChIKey YCFQXQCEEPCZMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.52

logP -1.1506

PSA 219.74

MR 131

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.06147

PM7_Total_Energy_ev -7409.14485

PM7_Electronic_Energy_ev -70853.89903

PM7_Dipole_Debye 4.95637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 471.87

PM7_COSMO_Volue_cubic_ang 603.95

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.1667150520767975

OPENEYE_Name 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]chromen-4-one

SMILES c1cc(ccc1c2coc3c(c2=O)ccc(c3C4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2

InChI_3D 1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1

AuxInfo 1/0/N:1,2,4,5,3,6,13,16,26,7,11,8,14,12,18,24,9,15,20,22,21,19,23,10,17,25,31,32,33,27,35,37,36,34,38,28,29,39,30/E:(1,2)(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;;s7d13;s8s14;;s9;s16;s17;s18;s19;s21;s20;s22;s23;s24;d15;s10s13;s16s25;s17s24;s11;s12;s18;s19;s20;s21;s22;s23;s25s26;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.7617,8.5731,0;.8674,3.2638,0;-2.7513,8.7492,0;1.857,3.0876,0;-3.3931,7.9824,0;2.4989,3.8545,0;2.1611,4.7958,0;-3.0554,7.0411,0;1.1714,4.972,0;-2.0657,6.8649,0;-.3392,5.8554,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.4139,7.6301,0;.5196,4.2068,0;6.9438,-2.0181,0;-.8675,1.5031,0;-4.2671,9.6238,0;3.3729,2.2131,0;-4.9109,7.1113,0;4.0167,4.7256,0;2.1656,6.5458,0;-3.0599,5.2911,0;-1.2025,6.3601,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;-1.7618,9.0731,0;-1.2695,8.6611,0;.3752,3.1758,0;-2.58,9.219,0;1.6857,2.6179,0;-3.7143,8.3656,0;2.82,3.4713,0;2.6538,4.8809,0;-3.5481,6.956,0;1.3441,5.4412,0;-2.2384,6.3957,0;-.5916,5.4237,0;-.0868,6.287,0;7.3775,-1.7692,0;-1.2998,1.2518,0;-4.2673,10.1238,0;3.8058,2.4633,0;-5.3433,7.3624,0;4.449,4.4745,0;2.5992,6.7947,0;-3.4935,5.0422,0;

Duplicates CHEMBL5196038

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196038.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196038.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196038.sdf

Formula	C₂₆H₂₈O₁₃
MW	548.5
InChIKey	YCFQXQCEEPCZMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.52
logP	-1.1506
PSA	219.74
MR	131
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.06147
PM7_Total_Energy_ev	-7409.14485
PM7_Electronic_Energy_ev	-70853.89903
PM7_Dipole_Debye	4.95637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	471.87
PM7_COSMO_Volue_cubic_ang	603.95
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.1667150520767975
OPENEYE_Name	7-hydroxy-3-(4-hydroxyphenyl)-8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(ccc1c2coc3c(c2=O)ccc(c3C4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2
InChI_3D	1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1
AuxInfo	1/0/N:1,2,4,5,3,6,13,16,26,7,11,8,14,12,18,24,9,15,20,22,21,19,23,10,17,25,31,32,33,27,35,37,36,34,38,28,29,39,30/E:(1,2)(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;;s7d13;s8s14;;s9;s16;s17;s18;s19;s21;s20;s22;s23;s24;d15;s10s13;s16s25;s17s24;s11;s12;s18;s19;s20;s21;s22;s23;s25s26;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.7617,8.5731,0;.8674,3.2638,0;-2.7513,8.7492,0;1.857,3.0876,0;-3.3931,7.9824,0;2.4989,3.8545,0;2.1611,4.7958,0;-3.0554,7.0411,0;1.1714,4.972,0;-2.0657,6.8649,0;-.3392,5.8554,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.4139,7.6301,0;.5196,4.2068,0;6.9438,-2.0181,0;-.8675,1.5031,0;-4.2671,9.6238,0;3.3729,2.2131,0;-4.9109,7.1113,0;4.0167,4.7256,0;2.1656,6.5458,0;-3.0599,5.2911,0;-1.2025,6.3601,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;3.911,1.2524,0;-1.7618,9.0731,0;-1.2695,8.6611,0;.3752,3.1758,0;-2.58,9.219,0;1.6857,2.6179,0;-3.7143,8.3656,0;2.82,3.4713,0;2.6538,4.8809,0;-3.5481,6.956,0;1.3441,5.4412,0;-2.2384,6.3957,0;-.5916,5.4237,0;-.0868,6.287,0;7.3775,-1.7692,0;-1.2998,1.2518,0;-4.2673,10.1238,0;3.8058,2.4633,0;-5.3433,7.3624,0;4.449,4.4745,0;2.5992,6.7947,0;-3.4935,5.0422,0;
Duplicates	CHEMBL5196038
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196038.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196038.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196038.sdf