CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191962_s0 (105670)

Formula C₂₆H₃₂O₁₄

MW 568.53

InChIKey UWGYRKQDXBYOFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.56

logP -2.3744

PSA 239.22

MR 134.148

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.82591

PM7_Total_Energy_ev -7758.01059

PM7_Electronic_Energy_ev -78999.6018

PM7_Dipole_Debye 0.53403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 458.17

PM7_COSMO_Volue_cubic_ang 651.08

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.7197102080309628

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[2-hydroxy-4-[(~{Z})-2-[3-hydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2cc(/C=Cc3ccc(c(c3)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-6-12(5-13(29)8-14)2-1-11-3-4-16(15(30)7-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2

InChI_3D 1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-6-12(5-13(29)8-14)2-1-11-3-4-16(15(30)7-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1-/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26+/m0/s1

AuxInfo 1/0/N:13,14,1,2,4,5,3,6,26,25,7,8,10,11,12,9,22,21,18,17,16,15,20,19,24,23,38,37,29,30,34,33,32,31,36,35,40,39,28,27/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;;s15;s16;s15;s16;s17;s18;s19;s20;s21;s22;s21s23;s22s24;s10;s12;s15;s16;s17;s18;s19;s20;s25;s26;s9s23;s11s24;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;7.136,3.4396,0;6.8516,5.1513,0;8.476,4.5419,0;4.1762,2.9424,0;6.4985,4.2101,0;2.1987,2.6108,0;8.123,3.6008,0;7.8421,5.322,0;2.5434,3.555,0;5.1625,3.1078,0;5.5123,4.0447,0;;6.6992,8.5382,0;-.8675,.4975,0;7.5667,9.0357,0;.8675,.4975,0;6.6905,7.5382,0;-.8675,1.5027,0;8.4343,8.528,0;.8675,1.5027,0;7.558,7.0306,0;-1.4725,3.1448,0;10.1571,8.2208,0;0,2.0104,0;8.4344,7.5229,0;8.7571,2.8275,0;1.9059,4.3255,0;1.1236,-1.3417,0;4.9738,8.2461,0;-1.4629,-1.1481,0;6.4471,10.3807,0;1.8525,.6702,0;6.342,6.6009,0;-1.8182,4.0831,0;11.1416,8.0453,0;1.2132,2.441,0;8.1933,6.2583,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;6.9604,2.9715,0;6.5328,5.5365,0;8.9695,4.6225,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;6.5305,9.0089,0;-1.36,.5838,0;7.89,9.4171,0;1.0376,.0273,0;6.1988,7.6289,0;-1.3597,1.4149,0;8.6072,8.9972,0;1.3597,1.4149,0;7.2337,6.6501,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.2449,8.7131,0;10.0694,7.7286,0;9.2505,2.9088,0;1.4129,4.242,0;.9521,-1.8113,0;4.655,8.6313,0;-1.9551,-1.2359,0;6.62,10.8498,0;2.1735,.2869,0;5.8491,6.5174,0;-2.311,4.168,0;11.4637,8.4277,0;

Duplicates ChEBI191962_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191962_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191962_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191962_s0.sdf

Formula	C₂₆H₃₂O₁₄
MW	568.53
InChIKey	UWGYRKQDXBYOFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.56
logP	-2.3744
PSA	239.22
MR	134.148
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.82591
PM7_Total_Energy_ev	-7758.01059
PM7_Electronic_Energy_ev	-78999.6018
PM7_Dipole_Debye	0.53403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	458.17
PM7_COSMO_Volue_cubic_ang	651.08
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.7197102080309628
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[2-hydroxy-4-[(~{Z})-2-[3-hydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2cc(/C=Cc3ccc(c(c3)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-6-12(5-13(29)8-14)2-1-11-3-4-16(15(30)7-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2
InChI_3D	1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-6-12(5-13(29)8-14)2-1-11-3-4-16(15(30)7-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1-/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26+/m0/s1
AuxInfo	1/0/N:13,14,1,2,4,5,3,6,26,25,7,8,10,11,12,9,22,21,18,17,16,15,20,19,24,23,38,37,29,30,34,33,32,31,36,35,40,39,28,27/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;;s15;s16;s15;s16;s17;s18;s19;s20;s21;s22;s21s23;s22s24;s10;s12;s15;s16;s17;s18;s19;s20;s25;s26;s9s23;s11s24;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;7.136,3.4396,0;6.8516,5.1513,0;8.476,4.5419,0;4.1762,2.9424,0;6.4985,4.2101,0;2.1987,2.6108,0;8.123,3.6008,0;7.8421,5.322,0;2.5434,3.555,0;5.1625,3.1078,0;5.5123,4.0447,0;;6.6992,8.5382,0;-.8675,.4975,0;7.5667,9.0357,0;.8675,.4975,0;6.6905,7.5382,0;-.8675,1.5027,0;8.4343,8.528,0;.8675,1.5027,0;7.558,7.0306,0;-1.4725,3.1448,0;10.1571,8.2208,0;0,2.0104,0;8.4344,7.5229,0;8.7571,2.8275,0;1.9059,4.3255,0;1.1236,-1.3417,0;4.9738,8.2461,0;-1.4629,-1.1481,0;6.4471,10.3807,0;1.8525,.6702,0;6.342,6.6009,0;-1.8182,4.0831,0;11.1416,8.0453,0;1.2132,2.441,0;8.1933,6.2583,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;6.9604,2.9715,0;6.5328,5.5365,0;8.9695,4.6225,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;6.5305,9.0089,0;-1.36,.5838,0;7.89,9.4171,0;1.0376,.0273,0;6.1988,7.6289,0;-1.3597,1.4149,0;8.6072,8.9972,0;1.3597,1.4149,0;7.2337,6.6501,0;-1.9417,2.9719,0;-1.0033,3.3177,0;10.2449,8.7131,0;10.0694,7.7286,0;9.2505,2.9088,0;1.4129,4.242,0;.9521,-1.8113,0;4.655,8.6313,0;-1.9551,-1.2359,0;6.62,10.8498,0;2.1735,.2869,0;5.8491,6.5174,0;-2.311,4.168,0;11.4637,8.4277,0;
Duplicates	ChEBI191962_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191962_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191962_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191962_s0.sdf