CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191448_s0 (105252)

Formula C₂₆H₂₆O₁₃

MW 546.48

InChIKey HOWDEROVXAADRI-LELJVTLKNA-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 0.35

logP 0.6815

PSA 191.42

MR 131.365

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.01038

PM7_Total_Energy_ev -7381.85218

PM7_Electronic_Energy_ev -69694.32019

PM7_Dipole_Debye 4.80234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 461.17

PM7_COSMO_Volue_cubic_ang 596.59

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 3.2877982090127102

OPENEYE_Name 3-oxo-3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[6-methoxy-3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid

SMILES c1cc(ccc1c2coc3cc(c(cc3c2=O)OC)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC

Canonical_SMILES COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)occ(c2=O)c1ccc(cc1)OC

InChI 1/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/t19-,23-,24+,25+,26-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,25,13,26,7,10,8,14,9,11,12,21,16,17,15,19,18,20,22,28,32,29,27,34,33,35,37,38,30,39,36,31/E:(3,4)(5,6)(27,28)/F:23,24,1,2,3,4,5,6,25,13,26,7,10,8,14,9,11,12,21,16,17,15,19,18,20,22,32,28,29,27,34,33,35,37,38,30,39,36,31/E:(3,4)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;;;s18;s18;s19;s20;;;s16s17;s21;d15;d16;d17;s9s13;s21s22;s16;s18;s19;s20;s12s22;s10s23;s11s24;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,-.4978,0;.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;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-6.5552,-.3473,0;-5.2622,1.1785,0;-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;-1.732,-.0025,0;-5.9087,.4156,0;-3.6317,1.763,0;2.5999,-1.5032,0;-6.2178,-1.2887,0;-5.5996,2.1198,0;2.6052,1.5109,0;-1.8595,2.3236,0;-7.5392,-.1689,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;6.9438,-2.0181,0;-.8653,-.5013,0;-4.2782,1,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-5.5272,.0923,0;-6.2901,.7388,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-7.8624,-.5503,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI191448_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191448_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191448_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191448_s0.sdf

Formula	C₂₆H₂₆O₁₃
MW	546.48
InChIKey	HOWDEROVXAADRI-LELJVTLKNA-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	0.35
logP	0.6815
PSA	191.42
MR	131.365
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.01038
PM7_Total_Energy_ev	-7381.85218
PM7_Electronic_Energy_ev	-69694.32019
PM7_Dipole_Debye	4.80234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	461.17
PM7_COSMO_Volue_cubic_ang	596.59
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	3.2877982090127102
OPENEYE_Name	3-oxo-3-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[6-methoxy-3-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
SMILES	c1cc(ccc1c2coc3cc(c(cc3c2=O)OC)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)OC
Canonical_SMILES	COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)occ(c2=O)c1ccc(cc1)OC
InChI	1/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)/t19-,23-,24+,25+,26-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,25,13,26,7,10,8,14,9,11,12,21,16,17,15,19,18,20,22,28,32,29,27,34,33,35,37,38,30,39,36,31/E:(3,4)(5,6)(27,28)/F:23,24,1,2,3,4,5,6,25,13,26,7,10,8,14,9,11,12,21,16,17,15,19,18,20,22,32,28,29,27,34,33,35,37,38,30,39,36,31/E:(3,4)(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;s7d13;s8s14;;;;s18;s18;s19;s20;;;s16s17;s21;d15;d16;d17;s9s13;s21s22;s16;s18;s19;s20;s12s22;s10s23;s11s24;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,-.4978,0;.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;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-6.5552,-.3473,0;-5.2622,1.1785,0;-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;-1.732,-.0025,0;-5.9087,.4156,0;-3.6317,1.763,0;2.5999,-1.5032,0;-6.2178,-1.2887,0;-5.5996,2.1198,0;2.6052,1.5109,0;-1.8595,2.3236,0;-7.5392,-.1689,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-.8675,1.5031,0;6.9438,-2.0181,0;-.8653,-.5013,0;-4.2782,1,0;5.2073,.4943,0;3.9012,-1.7541,0;6.5088,-.2605,0;5.2016,-2.5108,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-5.5272,.0923,0;-6.2901,.7388,0;-4.0132,2.0862,0;-3.2503,1.4397,0;-7.8624,-.5503,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI191448_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191448_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191448_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191448_s0.sdf