CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191119_s0 (104983)

Formula C₂₀H₂₀O₁₄

MW 484.37

InChIKey FEPAFOYQTIEEIS-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 17

Unbranched_Chain 2

Chiral_Centers 4

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 -3.08

logP -1.2568

PSA 243.9

MR 107.189

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.3693

PM7_Total_Energy_ev -6860.00586

PM7_Electronic_Energy_ev -60249.88688

PM7_Dipole_Debye 2.69813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 380.84

PM7_COSMO_Volue_cubic_ang 517.88

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.333967968939578

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

SMILES c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)c3cc(c(c(c3)O)O)O)O)O

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

InChI 1/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2

InChI_3D 1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19+,20-/m0/s1

AuxInfo 1/0/N:1,2,3,4,19,20,5,6,7,8,9,10,16,11,12,15,13,14,17,18,24,25,26,27,28,29,30,21,22,31,32,33,34,23/E:(1,2)(3,4)(9,10)(11,12)(21,22)(23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;;s15s17;s16;s18;d13;d14;s16s17;s7;s8;s9;s10;s11;s12;s15;s17;s18;s13s19;s14s20;s1;s2;s3;s4;s15;s16;s17;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-4.1861,4.191,0;-2.6848,5.0606,0;6.0068,.7005,0;5.6434,-.996,0;-3.1861,4.1953,0;5.3386,-.0435,0;-4.69,5.0608,0;-3.1887,5.9304,0;6.9897,.49,0;6.6262,-1.2065,0;-4.1938,5.9349,0;7.3044,-.4647,0;-2.6849,3.33,0;4.3608,.166,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.1837,2.4661,0;2.7127,-.3666,0;-3.1837,2.4633,0;4.0533,1.1175,0;.5008,1.5426,0;-5.69,5.0564,0;-2.6873,6.7957,0;7.6578,1.234,0;6.9309,-2.159,0;-4.695,6.8002,0;8.2822,-.6741,0;.1814,-1.7406,0;1.8142,1.8173,0;.8962,-.9944,0;-1.6849,3.3314,0;3.6905,-.5761,0;-4.4349,3.7572,0;-2.1848,5.0606,0;5.8524,1.1761,0;5.3077,-1.3665,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;2.8174,.1223,0;2.6079,-.8555,0;-5.9381,4.6223,0;-2.9367,7.2291,0;7.5027,1.7093,0;7.4195,-2.2652,0;-5.195,6.7995,0;8.6174,-.3031,0;-.2234,-2.0341,0;1.5647,2.2506,0;1.3004,-1.2887,0;

Duplicates ChEBI191119_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191119_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191119_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191119_s0.sdf

Formula	C₂₀H₂₀O₁₄
MW	484.37
InChIKey	FEPAFOYQTIEEIS-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	17
Unbranched_Chain	2
Chiral_Centers	4
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	-3.08
logP	-1.2568
PSA	243.9
MR	107.189
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.3693
PM7_Total_Energy_ev	-6860.00586
PM7_Electronic_Energy_ev	-60249.88688
PM7_Dipole_Debye	2.69813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	380.84
PM7_COSMO_Volue_cubic_ang	517.88
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.333967968939578
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydrofuran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)c3cc(c(c(c3)O)O)O)O)O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)O)O)OC[C@@H]1O[C@H]([C@]([C@H]1O)(O)COC(=O)c1cc(O)c(c(c1)O)O)O
InChI	1/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2
InChI_3D	1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19+,20-/m0/s1
AuxInfo	1/0/N:1,2,3,4,19,20,5,6,7,8,9,10,16,11,12,15,13,14,17,18,24,25,26,27,28,29,30,21,22,31,32,33,34,23/E:(1,2)(3,4)(9,10)(11,12)(21,22)(23,24)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;;s15;;s15s17;s16;s18;d13;d14;s16s17;s7;s8;s9;s10;s11;s12;s15;s17;s18;s13s19;s14s20;s1;s2;s3;s4;s15;s16;s17;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-4.1861,4.191,0;-2.6848,5.0606,0;6.0068,.7005,0;5.6434,-.996,0;-3.1861,4.1953,0;5.3386,-.0435,0;-4.69,5.0608,0;-3.1887,5.9304,0;6.9897,.49,0;6.6262,-1.2065,0;-4.1938,5.9349,0;7.3044,-.4647,0;-2.6849,3.33,0;4.3608,.166,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.1837,2.4661,0;2.7127,-.3666,0;-3.1837,2.4633,0;4.0533,1.1175,0;.5008,1.5426,0;-5.69,5.0564,0;-2.6873,6.7957,0;7.6578,1.234,0;6.9309,-2.159,0;-4.695,6.8002,0;8.2822,-.6741,0;.1814,-1.7406,0;1.8142,1.8173,0;.8962,-.9944,0;-1.6849,3.3314,0;3.6905,-.5761,0;-4.4349,3.7572,0;-2.1848,5.0606,0;5.8524,1.1761,0;5.3077,-1.3665,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;2.8174,.1223,0;2.6079,-.8555,0;-5.9381,4.6223,0;-2.9367,7.2291,0;7.5027,1.7093,0;7.4195,-2.2652,0;-5.195,6.7995,0;8.6174,-.3031,0;-.2234,-2.0341,0;1.5647,2.2506,0;1.3004,-1.2887,0;
Duplicates	ChEBI191119_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191119_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191119_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191119_s0.sdf