CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191704_s0 (105468)

Formula C₂₂H₂₂O₉

MW 430.41

InChIKey NNXFUYOQDUBSHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.3805

PSA 138.82

MR 109.418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.14682

PM7_Total_Energy_ev -5654.94759

PM7_Electronic_Energy_ev -47843.47616

PM7_Dipole_Debye 7.81581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 404.03

PM7_COSMO_Volue_cubic_ang 479.95

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.2222713396203604

OPENEYE_Name 7-hydroxy-6-methoxy-2-phenyl-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3OC4C(C(C(C(O4)C)O)O)O)OC)O

Canonical_SMILES COc1c(O)cc2c(c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c(=O)cc(o2)c1ccccc1

InChI 1/C22H22O9/c1-10-17(25)18(26)19(27)22(29-10)31-21-16-12(23)8-14(11-6-4-3-5-7-11)30-15(16)9-13(24)20(21)28-2/h3-10,17-19,22,24-27H,1-2H3

InChI_3D 1S/C22H22O9/c1-10-17(25)18(26)19(27)22(29-10)31-21-16-12(23)8-14(11-6-4-3-5-7-11)30-15(16)9-13(24)20(21)28-2/h3-10,17-19,22,24-27H,1-2H3/t10-,17+,18+,19+,22+/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,5,13,6,19,7,15,10,14,9,8,17,16,18,12,11,20,23,26,28,27,29,31,25,24,30/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s16;s17;s18;s19;;d15;s9s14;s19s20;s10;s16;s17;s18;s11s20;s12s22;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3334,-3.8567,0;-.6962,-4.6275,0;-.9899,-2.9175,0;.2945,-4.4573,0;.0008,-2.7473,0;2.0153,-4.7756,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;.648,-3.5164,0;-1.5182,1.8762,0;-2.8459,-2.9764,0;-2.2173,-5.4928,0;-.9864,-1.9175,0;.8671,-2.2478,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6568,-4.238,0;-.5278,-5.0982,0;-1.4821,-2.8294,0;.2913,-4.9573,0;-.169,-2.2771,0;2.1062,-4.284,0;1.9243,-5.2673,0;2.5069,-4.8666,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;-1.9504,1.6249,0;-3.2797,-3.2249,0;-2.2205,-5.9927,0;-.5525,-1.669,0;

Duplicates ChEBI191704_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191704_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191704_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191704_s0.sdf

Formula	C₂₂H₂₂O₉
MW	430.41
InChIKey	NNXFUYOQDUBSHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.3805
PSA	138.82
MR	109.418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.14682
PM7_Total_Energy_ev	-5654.94759
PM7_Electronic_Energy_ev	-47843.47616
PM7_Dipole_Debye	7.81581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	404.03
PM7_COSMO_Volue_cubic_ang	479.95
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.2222713396203604
OPENEYE_Name	7-hydroxy-6-methoxy-2-phenyl-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3OC4C(C(C(C(O4)C)O)O)O)OC)O
Canonical_SMILES	COc1c(O)cc2c(c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c(=O)cc(o2)c1ccccc1
InChI	1/C22H22O9/c1-10-17(25)18(26)19(27)22(29-10)31-21-16-12(23)8-14(11-6-4-3-5-7-11)30-15(16)9-13(24)20(21)28-2/h3-10,17-19,22,24-27H,1-2H3
InChI_3D	1S/C22H22O9/c1-10-17(25)18(26)19(27)22(29-10)31-21-16-12(23)8-14(11-6-4-3-5-7-11)30-15(16)9-13(24)20(21)28-2/h3-10,17-19,22,24-27H,1-2H3/t10-,17+,18+,19+,22+/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,13,6,19,7,15,10,14,9,8,17,16,18,12,11,20,23,26,28,27,29,31,25,24,30/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s16;s17;s18;s19;;d15;s9s14;s19s20;s10;s16;s17;s18;s11s20;s12s22;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3334,-3.8567,0;-.6962,-4.6275,0;-.9899,-2.9175,0;.2945,-4.4573,0;.0008,-2.7473,0;2.0153,-4.7756,0;-1.732,-.0025,0;2.5998,-1.5032,0;2.6052,1.5109,0;.648,-3.5164,0;-1.5182,1.8762,0;-2.8459,-2.9764,0;-2.2173,-5.4928,0;-.9864,-1.9175,0;.8671,-2.2478,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.6568,-4.238,0;-.5278,-5.0982,0;-1.4821,-2.8294,0;.2913,-4.9573,0;-.169,-2.2771,0;2.1062,-4.284,0;1.9243,-5.2673,0;2.5069,-4.8666,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;-1.9504,1.6249,0;-3.2797,-3.2249,0;-2.2205,-5.9927,0;-.5525,-1.669,0;
Duplicates	ChEBI191704_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191704_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191704_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191704_s0.sdf