CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189460_s0 (103660)

Formula C₂₆H₃₄O₁₁

MW 522.55

InChIKey KNFOHFRALRKTOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.09

logP 0.1268

PSA 167.53

MR 129.215

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.32076

PM7_Total_Energy_ev -6899.16749

PM7_Electronic_Energy_ev -64931.96392

PM7_Dipole_Debye 3.08731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 498.54

PM7_COSMO_Volue_cubic_ang 624.52

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.2624605970323635

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{S})-2-[4-[(2~{S},3~{R},4~{R})-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(C(CO2)Cc3ccc(c(c3)OC)O)CO)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)O

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

InChI_3D 1S/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-25(16(15)10-27)14-4-6-18(20(9-14)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21-,22-,23-,24-,25+,26-/m0/s1

AuxInfo 1/0/N:23,22,2,1,4,3,24,6,5,25,26,13,8,7,15,16,9,10,12,11,20,18,17,19,14,21,33,34,29,31,30,32,37,36,27,35,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;s7;s13;s14s15;;s17;s17;s18;s19;;;s8s15;s16;s20;s13s14;s20s21;s9;s17;s18;s19;s25;s26;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;/rC:3.825,2.0061,0;8.3928,5.6286,0;2.8395,1.8364,0;9.0902,6.3454,0;3.5354,3.7169,0;9.6329,4.415,0;4.1762,2.9424,0;8.6592,4.6647,0;10.0639,6.0957,0;2.1987,2.6108,0;2.5434,3.555,0;10.3402,5.1292,0;6.1946,1.8595,0;5.1625,3.1078,0;6.7329,2.7022,0;6.0947,3.474,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9199,4.1586,0;12.0083,5.5955,0;7.9587,3.9511,0;5.2869,5.0264,0;-1.4725,3.1448,0;5.2249,2.1052,0;0,2.0104,0;10.7612,6.8124,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;4.8253,5.9135,0;-1.8182,4.0831,0;1.2132,2.441,0;1.9059,4.3255,0;11.3088,4.8808,0;4.1438,1.6209,0;7.9085,5.7528,0;2.666,1.3674,0;8.9549,6.8267,0;3.7111,4.185,0;9.7661,3.9331,0;6.6423,1.6368,0;6.0208,1.3906,0;5.029,3.5897,0;7.1241,2.3908,0;6.5115,3.7503,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;11.651,5.9452,0;12.3656,5.2458,0;12.358,5.9528,0;8.3155,3.6008,0;7.6019,4.3013,0;4.8433,4.7956,0;5.7304,5.2572,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.6252,7.2935,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;4.3257,5.9354,0;-2.311,4.168,0;

Duplicates ChEBI189460_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189460_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189460_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189460_s0.sdf

Formula	C₂₆H₃₄O₁₁
MW	522.55
InChIKey	KNFOHFRALRKTOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.09
logP	0.1268
PSA	167.53
MR	129.215
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.32076
PM7_Total_Energy_ev	-6899.16749
PM7_Electronic_Energy_ev	-64931.96392
PM7_Dipole_Debye	3.08731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	498.54
PM7_COSMO_Volue_cubic_ang	624.52
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.2624605970323635
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[4-[(2~{S},3~{R},4~{R})-4-[(4-hydroxy-3-methoxy-phenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(C(CO2)Cc3ccc(c(c3)OC)O)CO)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)O
InChI	1/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-25(16(15)10-27)14-4-6-18(20(9-14)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3
InChI_3D	1S/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-25(16(15)10-27)14-4-6-18(20(9-14)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21-,22-,23-,24-,25+,26-/m0/s1
AuxInfo	1/0/N:23,22,2,1,4,3,24,6,5,25,26,13,8,7,15,16,9,10,12,11,20,18,17,19,14,21,33,34,29,31,30,32,37,36,27,35,28/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;s7;s13;s14s15;;s17;s17;s18;s19;;;s8s15;s16;s20;s13s14;s20s21;s9;s17;s18;s19;s25;s26;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;/rC:3.825,2.0061,0;8.3928,5.6286,0;2.8395,1.8364,0;9.0902,6.3454,0;3.5354,3.7169,0;9.6329,4.415,0;4.1762,2.9424,0;8.6592,4.6647,0;10.0639,6.0957,0;2.1987,2.6108,0;2.5434,3.555,0;10.3402,5.1292,0;6.1946,1.8595,0;5.1625,3.1078,0;6.7329,2.7022,0;6.0947,3.474,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9199,4.1586,0;12.0083,5.5955,0;7.9587,3.9511,0;5.2869,5.0264,0;-1.4725,3.1448,0;5.2249,2.1052,0;0,2.0104,0;10.7612,6.8124,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;4.8253,5.9135,0;-1.8182,4.0831,0;1.2132,2.441,0;1.9059,4.3255,0;11.3088,4.8808,0;4.1438,1.6209,0;7.9085,5.7528,0;2.666,1.3674,0;8.9549,6.8267,0;3.7111,4.185,0;9.7661,3.9331,0;6.6423,1.6368,0;6.0208,1.3906,0;5.029,3.5897,0;7.1241,2.3908,0;6.5115,3.7503,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;11.651,5.9452,0;12.3656,5.2458,0;12.358,5.9528,0;8.3155,3.6008,0;7.6019,4.3013,0;4.8433,4.7956,0;5.7304,5.2572,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.6252,7.2935,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;4.3257,5.9354,0;-2.311,4.168,0;
Duplicates	ChEBI189460_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189460_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189460_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189460_s0.sdf