CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102065_s0 (2229)

Formula C₂₀H₂₂O₁₀

MW 422.39

InChIKey UQKKDJWFQBNZBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.73

logP -0.3417

PSA 169.3

MR 100.487

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.46369

PM7_Total_Energy_ev -5705.86672

PM7_Electronic_Energy_ev -44926.63441

PM7_Dipole_Debye 6.36466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 400.02

PM7_COSMO_Volue_cubic_ang 458.45

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.330452710495963

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-2-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxytetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(CO4)O)O)O)O2)O)O)O

Canonical_SMILES O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2

InChI_3D 1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15-,17-,18+,19+,20+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,13,14,6,11,7,9,12,10,16,17,8,18,19,15,20,23,25,24,26,27,28,29,22,30,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;;s6;s13s15;s14;s17;s18;s19;s8s15;s14s20;s9;s10;s12;s16;s17;s18;s19;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-3.0688,2.1065,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;5.2002,.2965,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-3.504,2.3526,0;-2.9029,2.5782,0;3.9696,.9156,0;3.6456,-.474,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;

Duplicates CHEMBL102065_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102065_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102065_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102065_s0.sdf

Formula	C₂₀H₂₂O₁₀
MW	422.39
InChIKey	UQKKDJWFQBNZBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.73
logP	-0.3417
PSA	169.3
MR	100.487
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.46369
PM7_Total_Energy_ev	-5705.86672
PM7_Electronic_Energy_ev	-44926.63441
PM7_Dipole_Debye	6.36466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	400.02
PM7_COSMO_Volue_cubic_ang	458.45
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.330452710495963
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-2-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl]oxytetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC4C(C(C(CO4)O)O)O)O2)O)O)O
Canonical_SMILES	O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2
InChI_3D	1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15-,17-,18+,19+,20+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,13,14,6,11,7,9,12,10,16,17,8,18,19,15,20,23,25,24,26,27,28,29,22,30,21/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s7;;s6;s13s15;s14;s17;s18;s19;s8s15;s14s20;s9;s10;s12;s16;s17;s18;s19;s11s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;-3.0688,2.1065,0;3.4774,1.0034,0;3.4761,-.0036,0;-3.7096,1.332,0;-3.3584,.3957,0;-2.3728,.226,0;-1.732,1.0005,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;5.2002,.2965,0;-5.2173,.4436,0;-3.3479,-1.3543,0;-1.5038,-.2688,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;-3.504,2.3526,0;-2.9029,2.5782,0;3.9696,.9156,0;3.6456,-.474,0;-4.034,1.7125,0;-3.8501,.305,0;-2.5415,-.2447,0;-1.4088,.6191,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;5.5207,-.0873,0;-5.6525,.6898,0;-3.7794,-1.6068,0;-1.5008,-.7688,0;
Duplicates	CHEMBL102065_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102065_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102065_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102065_s0.sdf