CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15723 (5113)

Formula C₂₀H₂₀O₁₄

MW 484.37

InChIKey LYGRISUQIZNHGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.93

logP -1.2584

PSA 243.9

MR 107.151

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -531.46059

PM7_Total_Energy_ev -6859.93937

PM7_Electronic_Energy_ev -57997.18435

PM7_Dipole_Debye 7.78209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 414

PM7_COSMO_Volue_cubic_ang 507.24

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 3.226117676266137

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2

InChI_3D 1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1

AuxInfo 1/0/N:3,4,1,2,20,6,5,9,10,7,8,18,12,11,16,15,17,14,13,19,26,27,24,25,29,28,31,30,32,22,21,34,23,33/E:(1,2)(3,4)(8,9)(10,11)(21,22)(23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;s16;s17;s18;d13;d14;s18s19;s7;s8;s9;s10;s11;s12;s15;s16;s17;s13s19;s14s20;s1;s2;s3;s4;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;.9192,4.1479,0;-4.8994,-.0961,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;1.6142,6.0344,0;-6.8786,-.4491,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;1.64,7.357,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;

Duplicates ChEBI15723

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15723.sdf

Formula	C₂₀H₂₀O₁₄
MW	484.37
InChIKey	LYGRISUQIZNHGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.93
logP	-1.2584
PSA	243.9
MR	107.151
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-531.46059
PM7_Total_Energy_ev	-6859.93937
PM7_Electronic_Energy_ev	-57997.18435
PM7_Dipole_Debye	7.78209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	414
PM7_COSMO_Volue_cubic_ang	507.24
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	3.226117676266137
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2
InChI_3D	1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1
AuxInfo	1/0/N:3,4,1,2,20,6,5,9,10,7,8,18,12,11,16,15,17,14,13,19,26,27,24,25,29,28,31,30,32,22,21,34,23,33/E:(1,2)(3,4)(8,9)(10,11)(21,22)(23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;s15;s16;s17;s18;d13;d14;s18s19;s7;s8;s9;s10;s11;s12;s15;s16;s17;s13s19;s14s20;s1;s2;s3;s4;s15;s16;s17;s18;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;.9192,4.1479,0;-4.8994,-.0961,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;1.6142,6.0344,0;-6.8786,-.4491,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;1.64,7.357,0;-8.0331,-1.0949,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;
Duplicates	ChEBI15723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15723.sdf