CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193180_s0 (106562)

Formula C₂₁H₂₀O₁₁

MW 448.38

InChIKey MTKKUIGAGJCMCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.12

logP -0.2027

PSA 201.28

MR 108.631

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.41312

PM7_Total_Energy_ev -6096.7562

PM7_Electronic_Energy_ev -52346.62005

PM7_Dipole_Debye 4.86355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 383.32

PM7_COSMO_Volue_cubic_ang 471.92

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.220490166273731

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)O)O)C4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI 1/C21H20O11/c22-6-11-14(25)17(28)19(30)21(32-11)13-16(27)18(29)15(26)12-9(24)5-10(31-20(12)13)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-23,25-30H,6H2

InChI_3D 1S/C21H20O11/c22-6-11-14(25)17(28)19(30)21(32-11)13-16(27)18(29)15(26)12-9(24)5-10(31-20(12)13)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-23,25-30H,6H2/t11-,14-,17-,19+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,21,5,9,15,14,20,6,7,19,10,11,18,12,17,8,16,32,25,22,31,26,27,30,28,29,23,24/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6s7;s3d4;s6;d7;d10s11;;s5d13;s6s13;s7;s16;s17;s18;s19;s20;d15;s8s14;s16s20;s9;s10;s11;s12;s17;s18;s19;s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7384,2.876,0;.868,-.4978,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;-.3392,5.8554,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;-.8653,-.5013,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;-.5916,5.4237,0;-.0868,6.287,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8646,-1.0013,0;3.8058,2.4633,0;4.0179,5.2256,0;2.5992,6.7947,0;-1.6369,6.1126,0;

Duplicates ChEBI193180_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193180_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193180_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193180_s0.sdf

Formula	C₂₁H₂₀O₁₁
MW	448.38
InChIKey	MTKKUIGAGJCMCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.12
logP	-0.2027
PSA	201.28
MR	108.631
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.41312
PM7_Total_Energy_ev	-6096.7562
PM7_Electronic_Energy_ev	-52346.62005
PM7_Dipole_Debye	4.86355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	383.32
PM7_COSMO_Volue_cubic_ang	471.92
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.220490166273731
OPENEYE_Name	5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3O)O)O)C4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C21H20O11/c22-6-11-14(25)17(28)19(30)21(32-11)13-16(27)18(29)15(26)12-9(24)5-10(31-20(12)13)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-23,25-30H,6H2
InChI_3D	1S/C21H20O11/c22-6-11-14(25)17(28)19(30)21(32-11)13-16(27)18(29)15(26)12-9(24)5-10(31-20(12)13)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-23,25-30H,6H2/t11-,14-,17-,19+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,21,5,9,15,14,20,6,7,19,10,11,18,12,17,8,16,32,25,22,31,26,27,30,28,29,23,24/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;d6s7;s3d4;s6;d7;d10s11;;s5d13;s6s13;s7;s16;s17;s18;s19;s20;d15;s8s14;s16s20;s9;s10;s11;s12;s17;s18;s19;s21;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:4.9944,2.8749,0;5.8584,1.3703,0;5.8661,3.3755,0;6.7301,1.8709,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7384,2.876,0;.868,-.4978,0;0,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8674,3.2638,0;1.857,3.0876,0;2.4989,3.8545,0;2.1611,4.7958,0;1.1714,4.972,0;-.3392,5.8554,0;2.5998,-1.5032,0;2.6052,1.5109,0;.5196,4.2068,0;7.6056,3.374,0;.8675,-1.4978,0;-.8675,1.5031,0;-.8653,-.5013,0;3.3729,2.2131,0;4.0167,4.7256,0;2.1656,6.5458,0;-1.2025,6.3601,0;4.5616,3.1253,0;5.8565,.8703,0;5.8658,3.8755,0;7.1618,1.6186,0;3.9084,-.2548,0;.3752,3.1758,0;1.6857,2.6179,0;2.82,3.4713,0;2.6538,4.8809,0;1.3441,5.4412,0;-.5916,5.4237,0;-.0868,6.287,0;7.6067,3.874,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8646,-1.0013,0;3.8058,2.4633,0;4.0179,5.2256,0;2.5992,6.7947,0;-1.6369,6.1126,0;
Duplicates	ChEBI193180_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193180_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193180_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193180_s0.sdf