CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186025_s0 (100599)

Formula C₂₃H₂₆O₁₀

MW 462.45

InChIKey WBNRHHBGMFXQKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.23

logP 0.5998

PSA 166.14

MR 113.625

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.94314

PM7_Total_Energy_ev -6128.91322

PM7_Electronic_Energy_ev -53751.82434

PM7_Dipole_Debye 3.38185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 425.74

PM7_COSMO_Volue_cubic_ang 516.09

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 3.1676931959274897

OPENEYE_Name (2~{R})-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-7-[(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(c(c3O)C)OC4C(C(C(C(O4)CO)O)O)O)C)O2)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(C)c3O[C@H](CC(=O)c3c(c2C)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H26O10/c1-9-17(27)16-13(26)7-14(11-3-5-12(25)6-4-11)31-22(16)10(2)21(9)33-23-20(30)19(29)18(28)15(8-24)32-23/h3-6,14-15,18-20,23-25,27-30H,7-8H2,1-2H3

InChI_3D 1S/C23H26O10/c1-9-17(27)16-13(26)7-14(11-3-5-12(25)6-4-11)31-22(16)10(2)21(9)33-23-20(30)19(29)18(28)15(8-24)32-23/h3-6,14-15,18-20,23-25,27-30H,7-8H2,1-2H3/t14-,15-,18-,19+,20+,23+/m1/s1

AuxInfo 1/0/N:22,21,1,2,3,4,14,23,8,7,6,10,13,15,19,5,11,17,16,18,12,9,20,32,27,24,28,30,29,31,25,26,33/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;s13;s6s14;;s16;s16;s17;s18;s7;s8;s19;d13;s9s15;s19s20;s10;s11;s16;s17;s18;s23;s12s20;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/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;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.009,.7688,0;-4.3602,1.7051,0;-3.0235,.5991,0;-3.7195,2.4796,0;-2.3827,1.3736,0;.8676,2.5138,0;-1.5143,-.8772,0;-3.1388,4.1304,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;4.8591,4.7683,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;-3.3608,-.3423,0;-2.807,5.0738,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.5007,.6781,0;-4.6847,2.0855,0;-2.589,.3517,0;-4.1547,2.7257,0;-2.0594,.9921,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-3.6105,4.2963,0;-2.6672,3.9645,0;4.5388,5.1521,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;-3.0375,-.7237,0;-3.1326,5.4533,0;

Duplicates ChEBI186025_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186025_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186025_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186025_s0.sdf

Formula	C₂₃H₂₆O₁₀
MW	462.45
InChIKey	WBNRHHBGMFXQKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.23
logP	0.5998
PSA	166.14
MR	113.625
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.94314
PM7_Total_Energy_ev	-6128.91322
PM7_Electronic_Energy_ev	-53751.82434
PM7_Dipole_Debye	3.38185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	425.74
PM7_COSMO_Volue_cubic_ang	516.09
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	3.1676931959274897
OPENEYE_Name	(2~{R})-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-7-[(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(c(c3O)C)OC4C(C(C(C(O4)CO)O)O)O)C)O2)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(C)c3O[C@H](CC(=O)c3c(c2C)O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H26O10/c1-9-17(27)16-13(26)7-14(11-3-5-12(25)6-4-11)31-22(16)10(2)21(9)33-23-20(30)19(29)18(28)15(8-24)32-23/h3-6,14-15,18-20,23-25,27-30H,7-8H2,1-2H3
InChI_3D	1S/C23H26O10/c1-9-17(27)16-13(26)7-14(11-3-5-12(25)6-4-11)31-22(16)10(2)21(9)33-23-20(30)19(29)18(28)15(8-24)32-23/h3-6,14-15,18-20,23-25,27-30H,7-8H2,1-2H3/t14-,15-,18-,19+,20+,23+/m1/s1
AuxInfo	1/0/N:22,21,1,2,3,4,14,23,8,7,6,10,13,15,19,5,11,17,16,18,12,9,20,32,27,24,28,30,29,31,25,26,33/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;s5;s13;s6s14;;s16;s16;s17;s18;s7;s8;s19;d13;s9s15;s19s20;s10;s11;s16;s17;s18;s23;s12s20;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/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;.868,1.5138,0;;1.7374,1.0057,0;4.5146,3.8295,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-4.009,.7688,0;-4.3602,1.7051,0;-3.0235,.5991,0;-3.7195,2.4796,0;-2.3827,1.3736,0;.8676,2.5138,0;-1.5143,-.8772,0;-3.1388,4.1304,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;4.8591,4.7683,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;-3.3608,-.3423,0;-2.807,5.0738,0;-1.5182,1.8762,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.5007,.6781,0;-4.6847,2.0855,0;-2.589,.3517,0;-4.1547,2.7257,0;-2.0594,.9921,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-3.6105,4.2963,0;-2.6672,3.9645,0;4.5388,5.1521,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;-3.0375,-.7237,0;-3.1326,5.4533,0;
Duplicates	ChEBI186025_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186025_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186025_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186025_s0.sdf