CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190872_s0 (104755)

Formula C₂₆H₃₀O₁₃

MW 550.52

InChIKey CLJZYQSYVFLPRB-CSKMVECVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.59

logP 0.7227

PSA 223.67

MR 134.183

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.9353

PM7_Total_Energy_ev -7436.53049

PM7_Electronic_Energy_ev -69573.41265

PM7_Dipole_Debye 4.26786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 499.78

PM7_COSMO_Volue_cubic_ang 621.17

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.969254972032318

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)-4-[2-oxo-2-(2,4,5-trihydroxyphenyl)ethyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1c(c(cc(c1O)O)O)C(=O)Cc2c(cc(c(c2OC)CC=C(C)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

Canonical_SMILES COc1c(CC(=O)c2cc(O)c(cc2O)O)c(O)cc(c1CC=C(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H30O13/c1-10(2)4-5-11-19(38-26-22(34)20(32)21(33)24(39-26)25(35)36)9-16(29)13(23(11)37-3)7-14(27)12-6-17(30)18(31)8-15(12)28/h4,6,8-9,20-22,24,26,28-34H,5,7H2,1-3H3,(H,35,36)/f/h35H

InChI_3D 1S/C26H30O13/c1-10(2)4-5-11-19(38-26-22(34)20(32)21(33)24(39-26)25(35)36)9-16(29)13(23(11)37-3)7-14(27)12-6-17(30)18(31)8-15(12)28/h4,6,8-9,20-22,24,26,28-34H,5,7H2,1-3H3,(H,35,36)/t20-,21+,22+,24+,26+/m1/s1

AuxInfo 1/1/N:22,23,24,13,25,1,26,2,3,15,5,4,6,14,8,10,7,11,9,19,18,20,12,17,16,21,27,31,32,30,33,36,35,37,28,34,39,38,29/E:(1,2)(35,36)/F:22,23,24,13,25,1,26,2,3,15,5,4,6,14,8,10,7,11,9,19,18,20,12,17,16,21,27,31,32,30,33,36,35,37,34,28,39,38,29/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s4;d3s5;s3d6;s2d7;d5s6;;s4;d13;;s16;s17;s18;s19;s20;s15;s15;;s5s13;s6s14;d14;d16;s17s21;s7;s8;s10;s11;s16;s18;s19;s20;s9s21;s12s24;s1;s2;s3;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:6.431,1.575,0;8.409,1.9038,0;2.8396,1.8432,0;6.7835,2.5108,0;2.5476,3.5535,0;4.1747,2.9514,0;7.0707,.7996,0;7.7693,2.6791,0;2.1987,2.6108,0;3.8258,2.0086,0;8.0629,.9601,0;3.5374,3.7286,0;1.2657,5.0887,0;6.1472,3.2822,0;.2805,4.9175,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.3604,5.6851,0;-.0638,3.9786,0;3.5061,6.1393,0;1.9067,4.3211,0;5.1609,3.1168,0;6.497,4.219,0;-3.2346,1.9602,0;0,2.0104,0;6.7181,-.1361,0;8.1178,3.6165,0;4.4634,1.2382,0;8.6993,.1887,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1447,5.3698,0;5.9377,1.493,0;8.9019,1.9879,0;2.6661,1.3742,0;1.4379,5.5582,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.0234,6.0056,0;-.7442,5.3646,0;-.6809,6.0689,0;.4056,3.8065,0;-.5332,4.1508,0;-.236,3.5092,0;3.1213,5.82,0;3.8908,6.4586,0;3.1868,6.524,0;2.2905,4.6416,0;1.5229,4.0007,0;5.0782,3.6099,0;5.2437,2.6237,0;6.2247,-.2174,0;8.6108,3.6999,0;4.9564,1.3217,0;8.5244,-.2797,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190872_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190872_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190872_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190872_s0.sdf

Formula	C₂₆H₃₀O₁₃
MW	550.52
InChIKey	CLJZYQSYVFLPRB-CSKMVECVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.59
logP	0.7227
PSA	223.67
MR	134.183
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.9353
PM7_Total_Energy_ev	-7436.53049
PM7_Electronic_Energy_ev	-69573.41265
PM7_Dipole_Debye	4.26786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	499.78
PM7_COSMO_Volue_cubic_ang	621.17
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.969254972032318
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)-4-[2-oxo-2-(2,4,5-trihydroxyphenyl)ethyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(cc(c1O)O)O)C(=O)Cc2c(cc(c(c2OC)CC=C(C)C)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
Canonical_SMILES	COc1c(CC(=O)c2cc(O)c(cc2O)O)c(O)cc(c1CC=C(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O13/c1-10(2)4-5-11-19(38-26-22(34)20(32)21(33)24(39-26)25(35)36)9-16(29)13(23(11)37-3)7-14(27)12-6-17(30)18(31)8-15(12)28/h4,6,8-9,20-22,24,26,28-34H,5,7H2,1-3H3,(H,35,36)/f/h35H
InChI_3D	1S/C26H30O13/c1-10(2)4-5-11-19(38-26-22(34)20(32)21(33)24(39-26)25(35)36)9-16(29)13(23(11)37-3)7-14(27)12-6-17(30)18(31)8-15(12)28/h4,6,8-9,20-22,24,26,28-34H,5,7H2,1-3H3,(H,35,36)/t20-,21+,22+,24+,26+/m1/s1
AuxInfo	1/1/N:22,23,24,13,25,1,26,2,3,15,5,4,6,14,8,10,7,11,9,19,18,20,12,17,16,21,27,31,32,30,33,36,35,37,28,34,39,38,29/E:(1,2)(35,36)/F:22,23,24,13,25,1,26,2,3,15,5,4,6,14,8,10,7,11,9,19,18,20,12,17,16,21,27,31,32,30,33,36,35,37,34,28,39,38,29/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s4;d3s5;s3d6;s2d7;d5s6;;s4;d13;;s16;s17;s18;s19;s20;s15;s15;;s5s13;s6s14;d14;d16;s17s21;s7;s8;s10;s11;s16;s18;s19;s20;s9s21;s12s24;s1;s2;s3;s13;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;s33;s34;s35;s36;s37;/rC:6.431,1.575,0;8.409,1.9038,0;2.8396,1.8432,0;6.7835,2.5108,0;2.5476,3.5535,0;4.1747,2.9514,0;7.0707,.7996,0;7.7693,2.6791,0;2.1987,2.6108,0;3.8258,2.0086,0;8.0629,.9601,0;3.5374,3.7286,0;1.2657,5.0887,0;6.1472,3.2822,0;.2805,4.9175,0;-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.3604,5.6851,0;-.0638,3.9786,0;3.5061,6.1393,0;1.9067,4.3211,0;5.1609,3.1168,0;6.497,4.219,0;-3.2346,1.9602,0;0,2.0104,0;6.7181,-.1361,0;8.1178,3.6165,0;4.4634,1.2382,0;8.6993,.1887,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1447,5.3698,0;5.9377,1.493,0;8.9019,1.9879,0;2.6661,1.3742,0;1.4379,5.5582,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.0234,6.0056,0;-.7442,5.3646,0;-.6809,6.0689,0;.4056,3.8065,0;-.5332,4.1508,0;-.236,3.5092,0;3.1213,5.82,0;3.8908,6.4586,0;3.1868,6.524,0;2.2905,4.6416,0;1.5229,4.0007,0;5.0782,3.6099,0;5.2437,2.6237,0;6.2247,-.2174,0;8.6108,3.6999,0;4.9564,1.3217,0;8.5244,-.2797,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190872_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190872_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190872_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190872_s0.sdf