CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192152_s0 (105811)

Formula C₂₆H₂₆O₁₃

MW 546.48

InChIKey QYBKKYHYZHUTOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.13

logP 0.4669

PSA 191.42

MR 131.216

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.16903

PM7_Total_Energy_ev -7382.28

PM7_Electronic_Energy_ev -69107.33163

PM7_Dipole_Debye 6.38952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 471.02

PM7_COSMO_Volue_cubic_ang 602.19

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.918716914906605

OPENEYE_Name ~{O}1-methyl ~{O}3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl] propanedioate

SMILES c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)OC)O)O)O)OC

Canonical_SMILES COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3

InChI_3D 1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3/t18-,23-,24+,25+,26-/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,4,6,5,25,13,26,7,10,11,14,12,9,21,16,17,8,15,19,18,20,22,32,28,29,27,34,33,35,37,38,30,39,36,31/E:(3,4)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;;s18;s18;s19;s20;;;s16s17;s21;d15;d16;d17;s9s13;s21s22;s12;s18;s19;s20;s11s22;s10s23;s16s24;s17s26;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s33;s34;s35;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-6.6041,6.485,0;-4.875,5.4799,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8112,-1.5204,0;-7.4658,7.9875,0;-5.7396,5.9825,0;-4.0133,3.9774,0;2.5998,-1.5032,0;-7.4716,5.9875,0;-4.0075,5.9774,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;6.9438,-2.0181,0;-6.6012,7.485,0;-4.8779,4.4799,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.8236,2.7166,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-7.2145,8.4198,0;-7.717,7.5552,0;-7.8981,8.2387,0;-5.9908,5.5502,0;-5.4883,6.4147,0;-3.7621,4.4097,0;-4.2646,3.5451,0;1.3004,-1.748,0;.3454,5.5872,0;-1.7169,6.041,0;.7732,3.1974,0;

Duplicates ChEBI192152_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192152_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192152_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192152_s0.sdf

Formula	C₂₆H₂₆O₁₃
MW	546.48
InChIKey	QYBKKYHYZHUTOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.13
logP	0.4669
PSA	191.42
MR	131.216
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.16903
PM7_Total_Energy_ev	-7382.28
PM7_Electronic_Energy_ev	-69107.33163
PM7_Dipole_Debye	6.38952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	471.02
PM7_COSMO_Volue_cubic_ang	602.19
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.918716914906605
OPENEYE_Name	~{O}1-methyl ~{O}3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl] propanedioate
SMILES	c1cc(ccc1c2coc3cc(cc(c3c2=O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)OC)O)O)O)OC
Canonical_SMILES	COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3
InChI_3D	1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3/t18-,23-,24+,25+,26-/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,4,6,5,25,13,26,7,10,11,14,12,9,21,16,17,8,15,19,18,20,22,32,28,29,27,34,33,35,37,38,30,39,36,31/E:(3,4)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s14;;;;s18;s18;s19;s20;;;s16s17;s21;d15;d16;d17;s9s13;s21s22;s12;s18;s19;s20;s11s22;s10s23;s16s24;s17s26;s1;s2;s3;s4;s5;s6;s13;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;s33;s34;s35;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;6.0759,-.5106,0;5.2044,-2.0109,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-6.6041,6.485,0;-4.875,5.4799,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8112,-1.5204,0;-7.4658,7.9875,0;-5.7396,5.9825,0;-4.0133,3.9774,0;2.5998,-1.5032,0;-7.4716,5.9875,0;-4.0075,5.9774,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;6.9438,-2.0181,0;-6.6012,7.485,0;-4.8779,4.4799,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.8236,2.7166,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-7.2145,8.4198,0;-7.717,7.5552,0;-7.8981,8.2387,0;-5.9908,5.5502,0;-5.4883,6.4147,0;-3.7621,4.4097,0;-4.2646,3.5451,0;1.3004,-1.748,0;.3454,5.5872,0;-1.7169,6.041,0;.7732,3.1974,0;
Duplicates	ChEBI192152_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192152_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192152_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192152_s0.sdf