CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179852_s0 (95779)

Formula C₂₁H₂₂O₁₁

MW 450.4

InChIKey KUBUHOMBTJDYAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.26

logP -0.3114

PSA 186.37

MR 105.716

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.17051

PM7_Total_Energy_ev -6124.03341

PM7_Electronic_Energy_ev -52859.69859

PM7_Dipole_Debye 3.18516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 392.64

PM7_COSMO_Volue_cubic_ang 483.47

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.315703436284333

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

SMILES c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)O2)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2O[C@H](CC3=O)c2ccc(cc2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-19-12(26)5-10(24)15-11(25)6-13(30-20(15)19)8-1-3-9(23)4-2-8/h1-5,13-14,16-18,21-24,26-29H,6-7H2

InChI_3D 1S/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-19-12(26)5-10(24)15-11(25)6-13(30-20(15)19)8-1-3-9(23)4-2-8/h1-5,13-14,16-18,21-24,26-29H,6-7H2/t13-,14-,16-,17+,18+,21+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,14,21,7,9,10,13,11,15,19,6,17,16,18,12,8,20,31,25,26,22,27,29,28,30,23,24,32/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d6;s3d4;d5s6;s5;s8d11;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s9;s10;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;2.0163,5.0415,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;.8676,2.5138,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;1.9254,5.5331,0;2.1071,4.5498,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1668,5.6944,0;

Duplicates ChEBI179852_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179852_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179852_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179852_s0.sdf

Formula	C₂₁H₂₂O₁₁
MW	450.4
InChIKey	KUBUHOMBTJDYAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.26
logP	-0.3114
PSA	186.37
MR	105.716
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.17051
PM7_Total_Energy_ev	-6124.03341
PM7_Electronic_Energy_ev	-52859.69859
PM7_Dipole_Debye	3.18516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	392.64
PM7_COSMO_Volue_cubic_ang	483.47
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.315703436284333
OPENEYE_Name	(2~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(c(c(cc3O)O)OC4C(C(C(C(O4)CO)O)O)O)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2O[C@H](CC3=O)c2ccc(cc2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-19-12(26)5-10(24)15-11(25)6-13(30-20(15)19)8-1-3-9(23)4-2-8/h1-5,13-14,16-18,21-24,26-29H,6-7H2
InChI_3D	1S/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-19-12(26)5-10(24)15-11(25)6-13(30-20(15)19)8-1-3-9(23)4-2-8/h1-5,13-14,16-18,21-24,26-29H,6-7H2/t13-,14-,16-,17+,18+,21+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,14,21,7,9,10,13,11,15,19,6,17,16,18,12,8,20,31,25,26,22,27,29,28,30,23,24,32/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d6;s3d4;d5s6;s5;s8d11;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s9;s10;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.3326,4.1231,0;-.6953,4.8937,0;-.9892,3.1838,0;.2954,4.7234,0;.0014,3.0135,0;2.0163,5.0415,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;4.8591,4.7683,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-2.2162,5.7593,0;-1.9736,3.0078,0;2.9996,5.2232,0;.8676,2.5138,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.656,4.5044,0;-.5267,5.3645,0;-.9876,2.6838,0;.2923,5.2234,0;-.1685,2.5433,0;1.9254,5.5331,0;2.1071,4.5498,0;4.5388,5.1521,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-2.2193,6.2593,0;-2.1435,2.5376,0;3.1668,5.6944,0;
Duplicates	ChEBI179852_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179852_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179852_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179852_s0.sdf