CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190763_s0 (104658)

Formula C₂₂H₂₆O₁₁

MW 466.44

InChIKey WGHGACWDLTYNIJ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

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 -0.9

logP -0.4765

PSA 186.37

MR 111.964

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.16347

PM7_Total_Energy_ev -6301.25704

PM7_Electronic_Energy_ev -52521.3893

PM7_Dipole_Debye 4.3263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.093

PM7_COSMO_Area_square_ang 450.59

PM7_COSMO_Volue_cubic_ang 526.98

PM7_Electron_Affinity_ev 0.093

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.3309665847116676

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3,5-dihydroxy-4-[(2~{S})-2-hydroxy-3-(3-methoxyphenyl)propyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)OC)CC(Cc2c(cc(cc2O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O

Canonical_SMILES COc1cccc(c1)C[C@@H](Cc1c(O)cc(cc1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C22H26O11/c1-31-12-4-2-3-10(6-12)5-11(23)7-14-15(24)8-13(9-16(14)25)32-22-19(28)17(26)18(27)20(33-22)21(29)30/h2-4,6,8-9,11,17-20,22-28H,5,7H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C22H26O11/c1-31-12-4-2-3-10(6-12)5-11(23)7-14-15(24)8-13(9-16(14)25)32-22-19(28)17(26)18(27)20(33-22)21(29)30/h2-4,6,8-9,11,17-20,22-28H,5,7H2,1H3,(H,29,30)/t11-,17+,18-,19-,20-,22-/m0/s1

AuxInfo 1/1/N:19,1,2,3,20,4,21,5,6,7,22,9,10,8,11,12,16,15,17,14,13,18,31,25,26,29,28,30,23,27,33,32,24/E:(8,9)(15,16)(24,25)(29,30)/F:19,1,2,3,20,4,21,5,6,7,22,9,10,8,11,12,16,15,17,14,13,18,31,25,26,29,28,30,27,23,33,32,24/E:(8,9)(15,16)(24,25)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;;s13;s14;s15;s16;s17;;s7;s8;s20s21;d13;s14s18;s11;s12;s13;s15;s16;s17;s22;s10s18;s9s19;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:9.7435,3.0525,0;8.7579,2.8827,0;10.0882,3.9968,0;8.4584,4.5918,0;2.5458,3.5487,0;2.8429,1.8392,0;8.1137,3.6476,0;4.1748,2.9511,0;9.4474,4.7712,0;2.1987,2.6108,0;3.5305,3.7227,0;3.8342,2.0054,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;9.1483,6.4772,0;7.1289,3.4734,0;5.1595,3.1252,0;6.1442,3.2993,0;-.5734,3.2096,0;0,2.0104,0;3.8735,4.6621,0;4.4751,1.2378,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.9701,4.2841,0;1.2132,2.441,0;9.7903,5.7106,0;10.0639,2.6687,0;8.5865,2.413,0;10.5809,4.0817,0;8.1363,4.9742,0;2.2253,3.9325,0;2.6694,1.3703,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.765,6.1562,0;9.5316,6.7983,0;8.8273,6.8606,0;7.0419,3.9658,0;7.216,2.9811,0;5.2465,2.6329,0;5.0724,3.6176,0;6.2313,2.807,0;4.366,4.7484,0;4.3029,.7684,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;6.353,4.6056,0;

Duplicates ChEBI190763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190763_s0.sdf

Formula	C₂₂H₂₆O₁₁
MW	466.44
InChIKey	WGHGACWDLTYNIJ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
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	-0.9
logP	-0.4765
PSA	186.37
MR	111.964
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.16347
PM7_Total_Energy_ev	-6301.25704
PM7_Electronic_Energy_ev	-52521.3893
PM7_Dipole_Debye	4.3263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.093
PM7_COSMO_Area_square_ang	450.59
PM7_COSMO_Volue_cubic_ang	526.98
PM7_Electron_Affinity_ev	0.093
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.3309665847116676
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3,5-dihydroxy-4-[(2~{S})-2-hydroxy-3-(3-methoxyphenyl)propyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC)CC(Cc2c(cc(cc2O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
Canonical_SMILES	COc1cccc(c1)C[C@@H](Cc1c(O)cc(cc1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C22H26O11/c1-31-12-4-2-3-10(6-12)5-11(23)7-14-15(24)8-13(9-16(14)25)32-22-19(28)17(26)18(27)20(33-22)21(29)30/h2-4,6,8-9,11,17-20,22-28H,5,7H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C22H26O11/c1-31-12-4-2-3-10(6-12)5-11(23)7-14-15(24)8-13(9-16(14)25)32-22-19(28)17(26)18(27)20(33-22)21(29)30/h2-4,6,8-9,11,17-20,22-28H,5,7H2,1H3,(H,29,30)/t11-,17+,18-,19-,20-,22-/m0/s1
AuxInfo	1/1/N:19,1,2,3,20,4,21,5,6,7,22,9,10,8,11,12,16,15,17,14,13,18,31,25,26,29,28,30,23,27,33,32,24/E:(8,9)(15,16)(24,25)(29,30)/F:19,1,2,3,20,4,21,5,6,7,22,9,10,8,11,12,16,15,17,14,13,18,31,25,26,29,28,30,27,23,33,32,24/E:(8,9)(15,16)(24,25)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;;s13;s14;s15;s16;s17;;s7;s8;s20s21;d13;s14s18;s11;s12;s13;s15;s16;s17;s22;s10s18;s9s19;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:9.7435,3.0525,0;8.7579,2.8827,0;10.0882,3.9968,0;8.4584,4.5918,0;2.5458,3.5487,0;2.8429,1.8392,0;8.1137,3.6476,0;4.1748,2.9511,0;9.4474,4.7712,0;2.1987,2.6108,0;3.5305,3.7227,0;3.8342,2.0054,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;9.1483,6.4772,0;7.1289,3.4734,0;5.1595,3.1252,0;6.1442,3.2993,0;-.5734,3.2096,0;0,2.0104,0;3.8735,4.6621,0;4.4751,1.2378,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.9701,4.2841,0;1.2132,2.441,0;9.7903,5.7106,0;10.0639,2.6687,0;8.5865,2.413,0;10.5809,4.0817,0;8.1363,4.9742,0;2.2253,3.9325,0;2.6694,1.3703,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.765,6.1562,0;9.5316,6.7983,0;8.8273,6.8606,0;7.0419,3.9658,0;7.216,2.9811,0;5.2465,2.6329,0;5.0724,3.6176,0;6.2313,2.807,0;4.366,4.7484,0;4.3029,.7684,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;6.353,4.6056,0;
Duplicates	ChEBI190763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190763_s0.sdf