CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191766_s0 (105518)

Formula C₃₄H₃₂O₁₁

MW 616.62

InChIKey ZJIBDVBTKQSZQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.82

logP 3.1237

PSA 189.53

MR 162.367

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.21544

PM7_Total_Energy_ev -7854.62787

PM7_Electronic_Energy_ev -79589.55822

PM7_Dipole_Debye 5.46853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 553.81

PM7_COSMO_Volue_cubic_ang 708.27

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.852160851780558

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[3-[(2~{S},3~{R})-5-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-5-hydroxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc2c(cc1C=Cc3cc(cc(c3)O)O)C(C(O2)c4ccc(cc4)O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@H]2[C@H](Oc3c2cc(/C=C/c2cc(O)cc(c2)O)cc3)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2

InChI_3D 1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29-,30-,31+,32+,33-,34-/m1/s1

AuxInfo 1/0/N:25,26,1,2,3,5,6,4,8,9,7,10,11,12,13,34,14,15,16,18,20,21,22,23,24,17,19,32,27,30,29,31,28,33,44,37,38,39,40,42,41,43,45,35,36/E:(4,5)(6,7)(9,10)(22,23)(37,38)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;;;s1d7;d8s9;s2d3;s7;d10s11;s4d17;s5d6;s8d12;d9s12;s10d13;d11s13;s14;s15w25;s17s18;s16s27;;s29;s29;s30;s31;s32;s19s28;s32s33;s20;s21;s22;s23;s29;s30;s31;s34;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:0,1.0058,0;4.3754,2.6509,0;5.5364,1.3617,0;.868,1.5138,0;5.1223,3.3236,0;6.2834,2.0343,0;.868,-.4978,0;-2.5967,-1.505,0;-1.7292,-3.0077,0;5.0761,-.6888,0;4.2107,-2.1928,0;-3.4642,-3.0077,0;5.9457,-2.1903,0;;-1.7292,-2.0025,0;4.5862,1.6734,0;1.736,-.0012,0;4.2093,-1.1876,0;1.736,1.0058,0;6.0801,3.0187,0;-3.4642,-2.0025,0;-2.5967,-3.5154,0;5.9443,-1.1851,0;5.079,-2.6992,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;2.883,-5.3124,0;3.5217,-6.0819,0;3.2247,-4.3725,0;4.512,-5.9098,0;4.2151,-4.2004,0;6.2334,-6.2248,0;2.6938,1.3169,0;4.8637,-4.9682,0;6.8232,3.6879,0;-4.3295,-1.5012,0;-2.5967,-4.5154,0;6.8089,-.6826,0;1.3688,-4.435,0;2.0022,-6.9501,0;3.2262,-3.3725,0;7.2171,-6.4048,0;5.0804,-3.6992,0;-.4337,1.2545,0;3.8996,2.8047,0;5.6397,.8725,0;.868,2.0138,0;5.0169,3.8124,0;6.7585,1.8785,0;.8677,-.9978,0;-2.5967,-1.005,0;-1.2954,-3.2564,0;5.0754,-.1888,0;3.7773,-2.4421,0;-3.8979,-3.2564,0;6.3798,-2.4384,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;2.5603,-5.6943,0;3.691,-6.5523,0;2.7323,-4.2854,0;4.5098,-6.4098,0;4.0443,-3.7305,0;6.1434,-6.7167,0;6.3234,-5.733,0;6.7192,4.177,0;-4.7628,-1.7506,0;-2.1637,-4.7654,0;7.2426,-.9314,0;.9354,-4.6843,0;2,-7.4501,0;2.7936,-3.1218,0;7.3851,-6.8758,0;

Duplicates ChEBI191766_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191766_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191766_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191766_s0.sdf

Formula	C₃₄H₃₂O₁₁
MW	616.62
InChIKey	ZJIBDVBTKQSZQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.82
logP	3.1237
PSA	189.53
MR	162.367
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.21544
PM7_Total_Energy_ev	-7854.62787
PM7_Electronic_Energy_ev	-79589.55822
PM7_Dipole_Debye	5.46853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	553.81
PM7_COSMO_Volue_cubic_ang	708.27
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.852160851780558
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[3-[(2~{S},3~{R})-5-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-5-hydroxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C=Cc3cc(cc(c3)O)O)C(C(O2)c4ccc(cc4)O)c5cc(cc(c5)OC6C(C(C(C(O6)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@H]2[C@H](Oc3c2cc(/C=C/c2cc(O)cc(c2)O)cc3)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2
InChI_3D	1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29-,30-,31+,32+,33-,34-/m1/s1
AuxInfo	1/0/N:25,26,1,2,3,5,6,4,8,9,7,10,11,12,13,34,14,15,16,18,20,21,22,23,24,17,19,32,27,30,29,31,28,33,44,37,38,39,40,42,41,43,45,35,36/E:(4,5)(6,7)(9,10)(22,23)(37,38)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;;;s1d7;d8s9;s2d3;s7;d10s11;s4d17;s5d6;s8d12;d9s12;s10d13;d11s13;s14;s15w25;s17s18;s16s27;;s29;s29;s30;s31;s32;s19s28;s32s33;s20;s21;s22;s23;s29;s30;s31;s34;s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:0,1.0058,0;4.3754,2.6509,0;5.5364,1.3617,0;.868,1.5138,0;5.1223,3.3236,0;6.2834,2.0343,0;.868,-.4978,0;-2.5967,-1.505,0;-1.7292,-3.0077,0;5.0761,-.6888,0;4.2107,-2.1928,0;-3.4642,-3.0077,0;5.9457,-2.1903,0;;-1.7292,-2.0025,0;4.5862,1.6734,0;1.736,-.0012,0;4.2093,-1.1876,0;1.736,1.0058,0;6.0801,3.0187,0;-3.4642,-2.0025,0;-2.5967,-3.5154,0;5.9443,-1.1851,0;5.079,-2.6992,0;-.8653,-.5013,0;-.8639,-1.5013,0;2.6938,-.3125,0;3.2858,.5023,0;2.883,-5.3124,0;3.5217,-6.0819,0;3.2247,-4.3725,0;4.512,-5.9098,0;4.2151,-4.2004,0;6.2334,-6.2248,0;2.6938,1.3169,0;4.8637,-4.9682,0;6.8232,3.6879,0;-4.3295,-1.5012,0;-2.5967,-4.5154,0;6.8089,-.6826,0;1.3688,-4.435,0;2.0022,-6.9501,0;3.2262,-3.3725,0;7.2171,-6.4048,0;5.0804,-3.6992,0;-.4337,1.2545,0;3.8996,2.8047,0;5.6397,.8725,0;.868,2.0138,0;5.0169,3.8124,0;6.7585,1.8785,0;.8677,-.9978,0;-2.5967,-1.005,0;-1.2954,-3.2564,0;5.0754,-.1888,0;3.7773,-2.4421,0;-3.8979,-3.2564,0;6.3798,-2.4384,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;2.5603,-5.6943,0;3.691,-6.5523,0;2.7323,-4.2854,0;4.5098,-6.4098,0;4.0443,-3.7305,0;6.1434,-6.7167,0;6.3234,-5.733,0;6.7192,4.177,0;-4.7628,-1.7506,0;-2.1637,-4.7654,0;7.2426,-.9314,0;.9354,-4.6843,0;2,-7.4501,0;2.7936,-3.1218,0;7.3851,-6.8758,0;
Duplicates	ChEBI191766_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191766_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191766_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191766_s0.sdf