CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191562_s0 (105351)

Formula C₂₅H₃₄O₁₀

MW 494.54

InChIKey KAXGCKCCFQIHTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.02

logP 0.5805

PSA 158.3

MR 125.698

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.63224

PM7_Total_Energy_ev -6481.82402

PM7_Electronic_Energy_ev -61402.31906

PM7_Dipole_Debye 3.85977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 463.13

PM7_COSMO_Volue_cubic_ang 593.98

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.2170502424102505

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-2-[(2~{R},3~{R})-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CC(CO)C(Cc2ccc(c(c2)OC)O)COC3C(C(C(CO3)O)O)O)OC)O

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

InChI 1/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3

InChI_3D 1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3/t16-,17-,20-,23-,24-,25-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,20,21,5,6,22,23,13,7,8,24,25,9,10,14,11,12,15,16,17,32,27,28,29,30,31,33,34,35,26/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s14;s15;s16;;;s7;s8;;;s20s22;s21s23s24;s13s17;s9;s10;s14;s15;s16;s22;s11s18;s12s19;s17s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s30;s31;s32;/rC:-.3958,5.3088,0;3.9525,2.641,0;-1.3357,5.6505,0;4.8894,2.2912,0;.2016,6.9378,0;4.5548,4.2683,0;.3737,5.9475,0;3.7813,3.6263,0;-1.5078,6.6408,0;5.6629,2.9332,0;-.74,7.2895,0;5.4995,3.925,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.8501,8.6191,0;7.2069,4.2166,0;1.312,5.6018,0;2.843,3.972,0;2.5961,6.1944,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;0,2.0104,0;-2.4477,6.9824,0;6.5997,2.5834,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.9418,7.1327,0;-.9112,8.2748,0;6.269,4.5636,0;1.2132,2.441,0;-.3102,4.8162,0;3.5678,2.3217,0;-1.7191,5.3295,0;4.9728,1.7982,0;.5863,7.2572,0;4.4692,4.7609,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.0222,8.1497,0;-1.6779,9.0885,0;-2.3195,8.7913,0;7.0333,3.7476,0;7.3804,4.6855,0;7.6758,4.043,0;1.4849,6.0709,0;1.1392,5.1326,0;3.0158,4.4412,0;2.6701,3.5028,0;2.1269,6.3673,0;3.0652,6.0215,0;2.0281,3.2065,0;1.0898,3.5522,0;2.7195,5.0832,0;1.4355,4.4906,0;-2.8305,6.6608,0;6.6824,2.0902,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.6219,7.517,0;

Duplicates ChEBI191562_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191562_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191562_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191562_s0.sdf

Formula	C₂₅H₃₄O₁₀
MW	494.54
InChIKey	KAXGCKCCFQIHTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.02
logP	0.5805
PSA	158.3
MR	125.698
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.63224
PM7_Total_Energy_ev	-6481.82402
PM7_Electronic_Energy_ev	-61402.31906
PM7_Dipole_Debye	3.85977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	463.13
PM7_COSMO_Volue_cubic_ang	593.98
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.2170502424102505
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-2-[(2~{R},3~{R})-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CC(CO)C(Cc2ccc(c(c2)OC)O)COC3C(C(C(CO3)O)O)O)OC)O
Canonical_SMILES	OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)O
InChI	1/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3
InChI_3D	1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3/t16-,17-,20-,23-,24-,25-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,20,21,5,6,22,23,13,7,8,24,25,9,10,14,11,12,15,16,17,32,27,28,29,30,31,33,34,35,26/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s14;s15;s16;;;s7;s8;;;s20s22;s21s23s24;s13s17;s9;s10;s14;s15;s16;s22;s11s18;s12s19;s17s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s30;s31;s32;/rC:-.3958,5.3088,0;3.9525,2.641,0;-1.3357,5.6505,0;4.8894,2.2912,0;.2016,6.9378,0;4.5548,4.2683,0;.3737,5.9475,0;3.7813,3.6263,0;-1.5078,6.6408,0;5.6629,2.9332,0;-.74,7.2895,0;5.4995,3.925,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.8501,8.6191,0;7.2069,4.2166,0;1.312,5.6018,0;2.843,3.972,0;2.5961,6.1944,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;0,2.0104,0;-2.4477,6.9824,0;6.5997,2.5834,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.9418,7.1327,0;-.9112,8.2748,0;6.269,4.5636,0;1.2132,2.441,0;-.3102,4.8162,0;3.5678,2.3217,0;-1.7191,5.3295,0;4.9728,1.7982,0;.5863,7.2572,0;4.4692,4.7609,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.0222,8.1497,0;-1.6779,9.0885,0;-2.3195,8.7913,0;7.0333,3.7476,0;7.3804,4.6855,0;7.6758,4.043,0;1.4849,6.0709,0;1.1392,5.1326,0;3.0158,4.4412,0;2.6701,3.5028,0;2.1269,6.3673,0;3.0652,6.0215,0;2.0281,3.2065,0;1.0898,3.5522,0;2.7195,5.0832,0;1.4355,4.4906,0;-2.8305,6.6608,0;6.6824,2.0902,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.6219,7.517,0;
Duplicates	ChEBI191562_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191562_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191562_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191562_s0.sdf