CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183956 (98703)

Formula C₃₁H₄₂O₁₇

MW 686.66

InChIKey STKUCSFEBXPTAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 17

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.77

logP -2.5156

PSA 260.59

MR 157.637

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -677.55699

PM7_Total_Energy_ev -9393.61607

PM7_Electronic_Energy_ev -104342.41768

PM7_Dipole_Debye 6.08068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 557.13

PM7_COSMO_Volue_cubic_ang 798.79

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.3394864201016374

OPENEYE_Name methyl (4~{S},5~{E},6~{S})-5-ethylidene-4-[2-oxo-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methoxy]ethyl]-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylate

SMILES c1cc(ccc1CCOC2C(C(C(C(O2)COC(=O)CC3C(=COC(C3=CC)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3

InChI_3D 1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1

AuxInfo 1/0/N:25,26,10,1,2,3,4,27,31,28,29,7,30,5,6,9,13,8,21,22,12,17,18,15,16,20,19,11,14,24,23,44,37,33,40,41,38,39,43,42,32,45,48,46,34,35,36,47/E:(4,5)(6,7)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;w9;s8;;s8s9;s9;;;s15;s16;s15;s16;s17;s18;s19;s20;s10;;s5;s12s13;s21;s22;s27;d11;d12;s7s14;s21s23;s22s24;s6;s15;s16;s17;s18;s19;s20;s29;s11s26;s12s30;s14s23;s24s31;s1;s2;s3;s4;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;s44;/rC:9.1874,-3.3682,0;9.477,-5.0789,0;10.1786,-3.2004,0;10.4681,-4.9111,0;8.8417,-4.3065,0;10.8239,-3.971,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-1.7328,-.0038,0;1.2841,-1.5333,0;;.8675,1.5027,0;2.6857,5.5858,0;3.1627,-4.969,0;3.5532,5.0883,0;3.1627,-3.969,0;1.8182,5.0883,0;4.0258,-5.4741,0;3.5532,4.0831,0;4.0347,-3.469,0;1.8182,4.0831,0;4.8978,-4.9741,0;2.5995,.495,0;-2.5966,-1.505,0;7.8557,-4.4734,0;.642,-.7667,0;4.1582,2.441,0;2.9111,-2.1273,0;6.8697,-4.6403,0;-2.5995,.495,0;.9412,-2.4727,0;0,2.0104,0;2.6857,3.5754,0;4.9067,-3.969,0;11.8099,-3.8042,0;1.5621,6.9275,0;2.5577,-6.6112,0;4.1486,6.734,0;1.439,-4.2712,0;.0945,4.7861,0;5.1454,-6.8191,0;4.5039,1.5027,0;-1.7313,-1.0038,0;2.2691,-1.3606,0;1.2132,2.441,0;5.8838,-4.8072,0;8.8681,-2.9834,0;9.3021,-5.5473,0;10.3514,-2.7313,0;10.7857,-5.2973,0;-1.3012,1.7514,0;1.7321,-.5038,0;-.321,-.3833,0;1.3597,1.4149,0;3.0067,5.9692,0;2.6704,-4.8813,0;4.0457,5.002,0;2.9926,-3.4988,0;1.6481,5.5585,0;3.7025,-5.8556,0;4.0454,4.1709,0;4.3557,-3.0856,0;1.326,4.1709,0;5.0665,-5.4447,0;2.8489,.0616,0;3.0329,.7444,0;2.3502,.9284,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;7.9392,-4.9664,0;7.7723,-3.9804,0;.2587,-1.0877,0;1.0254,-.4456,0;4.6274,2.6139,0;3.689,2.2682,0;2.5278,-2.4483,0;3.2944,-1.8063,0;6.9532,-5.1333,0;6.7863,-4.1473,0;11.9841,-3.3355,0;1.7336,7.3972,0;2.065,-6.6961,0;4.6408,6.8217,0;1.2675,-4.7408,0;-.2265,5.1695,0;4.9726,-7.2882,0;4.9967,1.4178,0;

Duplicates ChEBI183956

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183956.sdf

Formula	C₃₁H₄₂O₁₇
MW	686.66
InChIKey	STKUCSFEBXPTAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	17
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.77
logP	-2.5156
PSA	260.59
MR	157.637
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-677.55699
PM7_Total_Energy_ev	-9393.61607
PM7_Electronic_Energy_ev	-104342.41768
PM7_Dipole_Debye	6.08068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	557.13
PM7_COSMO_Volue_cubic_ang	798.79
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.3394864201016374
OPENEYE_Name	methyl (4~{S},5~{E},6~{S})-5-ethylidene-4-[2-oxo-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methoxy]ethyl]-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4~{H}-pyran-3-carboxylate
SMILES	c1cc(ccc1CCOC2C(C(C(C(O2)COC(=O)CC3C(=COC(C3=CC)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=CC)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3
InChI_3D	1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
AuxInfo	1/0/N:25,26,10,1,2,3,4,27,31,28,29,7,30,5,6,9,13,8,21,22,12,17,18,15,16,20,19,11,14,24,23,44,37,33,40,41,38,39,43,42,32,45,48,46,34,35,36,47/E:(4,5)(6,7)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;w9;s8;;s8s9;s9;;;s15;s16;s15;s16;s17;s18;s19;s20;s10;;s5;s12s13;s21;s22;s27;d11;d12;s7s14;s21s23;s22s24;s6;s15;s16;s17;s18;s19;s20;s29;s11s26;s12s30;s14s23;s24s31;s1;s2;s3;s4;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;s44;/rC:9.1874,-3.3682,0;9.477,-5.0789,0;10.1786,-3.2004,0;10.4681,-4.9111,0;8.8417,-4.3065,0;10.8239,-3.971,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7328,-.0038,0;-1.7328,-.0038,0;1.2841,-1.5333,0;;.8675,1.5027,0;2.6857,5.5858,0;3.1627,-4.969,0;3.5532,5.0883,0;3.1627,-3.969,0;1.8182,5.0883,0;4.0258,-5.4741,0;3.5532,4.0831,0;4.0347,-3.469,0;1.8182,4.0831,0;4.8978,-4.9741,0;2.5995,.495,0;-2.5966,-1.505,0;7.8557,-4.4734,0;.642,-.7667,0;4.1582,2.441,0;2.9111,-2.1273,0;6.8697,-4.6403,0;-2.5995,.495,0;.9412,-2.4727,0;0,2.0104,0;2.6857,3.5754,0;4.9067,-3.969,0;11.8099,-3.8042,0;1.5621,6.9275,0;2.5577,-6.6112,0;4.1486,6.734,0;1.439,-4.2712,0;.0945,4.7861,0;5.1454,-6.8191,0;4.5039,1.5027,0;-1.7313,-1.0038,0;2.2691,-1.3606,0;1.2132,2.441,0;5.8838,-4.8072,0;8.8681,-2.9834,0;9.3021,-5.5473,0;10.3514,-2.7313,0;10.7857,-5.2973,0;-1.3012,1.7514,0;1.7321,-.5038,0;-.321,-.3833,0;1.3597,1.4149,0;3.0067,5.9692,0;2.6704,-4.8813,0;4.0457,5.002,0;2.9926,-3.4988,0;1.6481,5.5585,0;3.7025,-5.8556,0;4.0454,4.1709,0;4.3557,-3.0856,0;1.326,4.1709,0;5.0665,-5.4447,0;2.8489,.0616,0;3.0329,.7444,0;2.3502,.9284,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;7.9392,-4.9664,0;7.7723,-3.9804,0;.2587,-1.0877,0;1.0254,-.4456,0;4.6274,2.6139,0;3.689,2.2682,0;2.5278,-2.4483,0;3.2944,-1.8063,0;6.9532,-5.1333,0;6.7863,-4.1473,0;11.9841,-3.3355,0;1.7336,7.3972,0;2.065,-6.6961,0;4.6408,6.8217,0;1.2675,-4.7408,0;-.2265,5.1695,0;4.9726,-7.2882,0;4.9967,1.4178,0;
Duplicates	ChEBI183956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183956.sdf