CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187200 (101643)

Formula C₂₆H₃₄O₁₁

MW 522.55

InChIKey UFFRBCKYXMEITK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.08

logP -0.0878

PSA 178.53

MR 131.883

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.05745

PM7_Total_Energy_ev -6898.92659

PM7_Electronic_Energy_ev -68440.42661

PM7_Dipole_Debye 5.72256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 462.86

PM7_COSMO_Volue_cubic_ang 620.82

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 2.693267626613704

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[2-[(1~{R})-2-hydroxy-1-[(4-hydroxy-3-methoxy-phenyl)methyl]ethyl]-4-[(~{E})-3-hydroxyprop-1-enyl]-6-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CC(c2cc(cc(c2OC3C(C(C(C(O3)CO)O)O)O)OC)C=CCO)CO)OC)O

Canonical_SMILES OC/C=C/c1cc([C@@H](Cc2ccc(c(c2)OC)O)CO)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3

InChI_3D 1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1

AuxInfo 1/0/N:21,20,14,13,1,2,23,22,3,5,4,25,24,6,7,26,8,9,11,10,18,16,15,17,12,19,32,34,33,28,30,29,31,37,36,27,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;s2;d4;s5d9;d8s10;s6;w13;;s15;s15;s16;s17;;;s7;s14;s18;;s8s22s25;s18s19;s9;s15;s16;s17;s23;s24;s25;s12s19;s10s20;s11s21;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;s34;/rC:5.2301,6.4321,0;6.0034,7.0663,0;3.8016,4.4263,0;4.0962,2.7165,0;4.126,7.7706,0;4.4392,3.6559,0;4.2923,6.7792,0;2.811,4.2557,0;5.8371,8.0576,0;3.1056,2.5459,0;4.8975,8.4148,0;2.458,3.3146,0;5.4247,3.8257,0;6.0645,3.0571,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4047,.8398,0;5.5035,10.0374,0;2.944,5.6636,0;7.0499,3.2269,0;-1.4725,3.1448,0;1.4031,4.3886,0;2.1735,5.0261,0;0,2.0104,0;6.6103,8.6917,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;8.0354,3.3966,0;-1.8182,4.0831,0;.6326,3.7511,0;1.4725,3.1448,0;2.7626,1.6065,0;4.7321,9.401,0;5.3128,5.939,0;6.4715,6.8907,0;3.9752,4.8952,0;4.4166,2.3327,0;3.6571,7.9441,0;5.5975,4.2948,0;5.8916,2.5879,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.788,1.1608,0;3.0213,.5188,0;3.7257,.4565,0;5.8217,9.6517,0;5.1853,10.4231,0;5.8892,10.3556,0;2.6252,6.0488,0;3.2627,5.2784,0;7.1348,2.7341,0;6.965,3.7196,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0843,4.7738,0;1.7218,4.0034,0;1.8548,5.4113,0;7.0782,8.5154,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;8.3553,3.0123,0;-2.311,4.168,0;.164,3.9254,0;

Duplicates ChEBI187200

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187200.sdf

Formula	C₂₆H₃₄O₁₁
MW	522.55
InChIKey	UFFRBCKYXMEITK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.08
logP	-0.0878
PSA	178.53
MR	131.883
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.05745
PM7_Total_Energy_ev	-6898.92659
PM7_Electronic_Energy_ev	-68440.42661
PM7_Dipole_Debye	5.72256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	462.86
PM7_COSMO_Volue_cubic_ang	620.82
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	2.693267626613704
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[2-[(1~{R})-2-hydroxy-1-[(4-hydroxy-3-methoxy-phenyl)methyl]ethyl]-4-[(~{E})-3-hydroxyprop-1-enyl]-6-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CC(c2cc(cc(c2OC3C(C(C(C(O3)CO)O)O)O)OC)C=CCO)CO)OC)O
Canonical_SMILES	OC/C=C/c1cc([C@@H](Cc2ccc(c(c2)OC)O)CO)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3
InChI_3D	1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1
AuxInfo	1/0/N:21,20,14,13,1,2,23,22,3,5,4,25,24,6,7,26,8,9,11,10,18,16,15,17,12,19,32,34,33,28,30,29,31,37,36,27,35/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;s2;d4;s5d9;d8s10;s6;w13;;s15;s15;s16;s17;;;s7;s14;s18;;s8s22s25;s18s19;s9;s15;s16;s17;s23;s24;s25;s12s19;s10s20;s11s21;s1;s2;s3;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;s34;/rC:5.2301,6.4321,0;6.0034,7.0663,0;3.8016,4.4263,0;4.0962,2.7165,0;4.126,7.7706,0;4.4392,3.6559,0;4.2923,6.7792,0;2.811,4.2557,0;5.8371,8.0576,0;3.1056,2.5459,0;4.8975,8.4148,0;2.458,3.3146,0;5.4247,3.8257,0;6.0645,3.0571,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4047,.8398,0;5.5035,10.0374,0;2.944,5.6636,0;7.0499,3.2269,0;-1.4725,3.1448,0;1.4031,4.3886,0;2.1735,5.0261,0;0,2.0104,0;6.6103,8.6917,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;8.0354,3.3966,0;-1.8182,4.0831,0;.6326,3.7511,0;1.4725,3.1448,0;2.7626,1.6065,0;4.7321,9.401,0;5.3128,5.939,0;6.4715,6.8907,0;3.9752,4.8952,0;4.4166,2.3327,0;3.6571,7.9441,0;5.5975,4.2948,0;5.8916,2.5879,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.788,1.1608,0;3.0213,.5188,0;3.7257,.4565,0;5.8217,9.6517,0;5.1853,10.4231,0;5.8892,10.3556,0;2.6252,6.0488,0;3.2627,5.2784,0;7.1348,2.7341,0;6.965,3.7196,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0843,4.7738,0;1.7218,4.0034,0;1.8548,5.4113,0;7.0782,8.5154,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;8.3553,3.0123,0;-2.311,4.168,0;.164,3.9254,0;
Duplicates	ChEBI187200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187200.sdf