CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191955_s0 (105663)

Formula C₂₂H₁₈O₁₀

MW 442.38

InChIKey WKIHBIBUCQPPBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.57

logP 2.1765

PSA 177.14

MR 109.78

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.20808

PM7_Total_Energy_ev -5897.28568

PM7_Electronic_Energy_ev -45034.34973

PM7_Dipole_Debye 3.06967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 421.3

PM7_COSMO_Volue_cubic_ang 469.78

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.1779227832670345

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

SMILES c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC(=O)c4cc(c(c(c4)O)O)O)O2)O)O)O

Canonical_SMILES O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2

InChI_3D 1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1

AuxInfo 1/0/N:1,2,5,3,4,7,6,20,9,8,16,10,12,17,15,13,14,22,11,18,21,19,25,29,28,26,27,31,30,23,32,24/E:(4,5)(16,17)(26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;;d6s10;s2;s3;d4;s5d12;s6d7;s7d10;d13s14;s8;s10;s9;s20s21;d19;s11s21;s12;s13;s14;s15;s17;s18;s22;s16s19;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:3.1823,2.7109,0;3.5228,3.6512,0;-3.4627,.9928,0;-2.5997,2.4979,0;4.8121,2.1155,0;.868,1.5138,0;;-2.5996,1.4979,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;-4.3347,1.4928,0;-3.4717,2.9979,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-4.3436,2.4979,0;-1.732,1.0005,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.729,.0005,0;2.6052,1.5109,0;4.8533,4.7648,0;-5.1977,.9876,0;-3.4717,3.9979,0;6.1476,3.23,0;.8675,-1.4978,0;-5.2111,2.9953,0;5.2002,.2965,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;-3.4604,.4928,0;-2.167,2.7486,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;-5.1947,.4877,0;-3.9048,4.2479,0;6.3192,3.6996,0;1.3004,-1.748,0;-5.6434,2.744,0;5.5207,-.0873,0;

Duplicates ChEBI191955_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191955_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191955_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191955_s0.sdf

Formula	C₂₂H₁₈O₁₀
MW	442.38
InChIKey	WKIHBIBUCQPPBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.57
logP	2.1765
PSA	177.14
MR	109.78
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.20808
PM7_Total_Energy_ev	-5897.28568
PM7_Electronic_Energy_ev	-45034.34973
PM7_Dipole_Debye	3.06967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	421.3
PM7_COSMO_Volue_cubic_ang	469.78
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.1779227832670345
OPENEYE_Name	[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(c(cc1C2C(Cc3c(cc(cc3O)OC(=O)c4cc(c(c(c4)O)O)O)O2)O)O)O
Canonical_SMILES	O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2
InChI_3D	1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1
AuxInfo	1/0/N:1,2,5,3,4,7,6,20,9,8,16,10,12,17,15,13,14,22,11,18,21,19,25,29,28,26,27,31,30,23,32,24/E:(4,5)(16,17)(26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;;d6s10;s2;s3;d4;s5d12;s6d7;s7d10;d13s14;s8;s10;s9;s20s21;d19;s11s21;s12;s13;s14;s15;s17;s18;s22;s16s19;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:3.1823,2.7109,0;3.5228,3.6512,0;-3.4627,.9928,0;-2.5997,2.4979,0;4.8121,2.1155,0;.868,1.5138,0;;-2.5996,1.4979,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5129,3.8245,0;-4.3347,1.4928,0;-3.4717,2.9979,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;-4.3436,2.4979,0;-1.732,1.0005,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-1.729,.0005,0;2.6052,1.5109,0;4.8533,4.7648,0;-5.1977,.9876,0;-3.4717,3.9979,0;6.1476,3.23,0;.8675,-1.4978,0;-5.2111,2.9953,0;5.2002,.2965,0;-.8675,1.5031,0;2.6898,2.6247,0;3.2013,4.0341,0;-3.4604,.4928,0;-2.167,2.7486,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;4.5313,5.1473,0;-5.1947,.4877,0;-3.9048,4.2479,0;6.3192,3.6996,0;1.3004,-1.748,0;-5.6434,2.744,0;5.5207,-.0873,0;
Duplicates	ChEBI191955_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191955_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191955_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191955_s0.sdf