CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192791 (106326)

Formula C₂₀H₁₆O₁₀

MW 416.34

InChIKey MTGTYFYLZVUKQG-JSJWSXMFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.8714

PSA 181.82

MR 101.959

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.9195

PM7_Total_Energy_ev -5626.11052

PM7_Electronic_Energy_ev -43671.09098

PM7_Dipole_Debye 34.4901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.939

PM7_LUMO_Energy_ev 3.25

PM7_COSMO_Area_square_ang 375.92

PM7_COSMO_Volue_cubic_ang 463.71

PM7_Electron_Affinity_ev -3.25

PM7_Ionization_Energy_ev 1.939

PM7_Energy_Gap_ev 5.189

PM7_Global_Hardness_ev 2.5945

PM7_Global_Softness_ev 0.3854307188282906

PM7_Chemical_Potential_ev 0.6555

PM7_Electronigativity_ev -0.6555

PM7_Back_Donation_Energy_ev -0.648625

PM7_Electrophilicity_ev 0.0828059838119098

OPENEYE_Name (2~{R},3~{S})-3-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate

SMILES c1cc(c(cc1C=CC(=O)OC(C(=O)[O-])C(C(=O)[O-])(Cc2ccc(cc2)O)O)O)O

Canonical_SMILES O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/p-2/fC20H16O10/q-2

InChI_3D 1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1

AuxInfo 1/1/N:2,3,1,13,5,6,4,14,7,18,8,9,10,11,12,15,19,16,17,20,26,27,28,23,21,24,22,25,29,30/E:(1,2)(5,6)(25,26)(27,28)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;;;s9;s16;s17s18s19;s16;s17;d15;d16;d17;s10;s11;s12;s20;s15s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s26;s27;s28;s29;/rC:;7.7007,2.5828,0;6.1994,3.4524,0;-.8675,.4975,0;8.2045,3.4526,0;6.7033,4.3222,0;.8675,1.5027,0;.8675,.4975,0;6.7007,2.5871,0;7.7084,4.3267,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.6956,-.8741,0;6.5635,.3553,0;6.1994,1.7218,0;5.1969,-.0088,0;5.6982,.8565,0;5.1944,-1.7408,0;6.562,-.6447,0;3.4634,-1.0063,0;3.6956,-.8726,0;7.4302,.854,0;8.2096,5.192,0;-1.735,2.0001,0;0,3.0104,0;4.8329,1.3578,0;4.3316,.4925,0;0,-.5,0;7.9494,2.149,0;5.6994,3.4524,0;-1.3001,.2469,0;8.7045,3.4504,0;6.4526,4.7549,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.7668,1.9724,0;6.6321,1.4712,0;5.6295,-.2594,0;8.7096,5.1913,0;-2.1673,1.7489,0;-.433,3.2604,0;4.8336,1.8578,0;

Duplicates ChEBI192791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192791.sdf

Formula	C₂₀H₁₆O₁₀
MW	416.34
InChIKey	MTGTYFYLZVUKQG-JSJWSXMFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.8714
PSA	181.82
MR	101.959
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.9195
PM7_Total_Energy_ev	-5626.11052
PM7_Electronic_Energy_ev	-43671.09098
PM7_Dipole_Debye	34.4901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.939
PM7_LUMO_Energy_ev	3.25
PM7_COSMO_Area_square_ang	375.92
PM7_COSMO_Volue_cubic_ang	463.71
PM7_Electron_Affinity_ev	-3.25
PM7_Ionization_Energy_ev	1.939
PM7_Energy_Gap_ev	5.189
PM7_Global_Hardness_ev	2.5945
PM7_Global_Softness_ev	0.3854307188282906
PM7_Chemical_Potential_ev	0.6555
PM7_Electronigativity_ev	-0.6555
PM7_Back_Donation_Energy_ev	-0.648625
PM7_Electrophilicity_ev	0.0828059838119098
OPENEYE_Name	(2~{R},3~{S})-3-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioate
SMILES	c1cc(c(cc1C=CC(=O)OC(C(=O)[O-])C(C(=O)[O-])(Cc2ccc(cc2)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/p-2/fC20H16O10/q-2
InChI_3D	1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1
AuxInfo	1/1/N:2,3,1,13,5,6,4,14,7,18,8,9,10,11,12,15,19,16,17,20,26,27,28,23,21,24,22,25,29,30/E:(1,2)(5,6)(25,26)(27,28)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;w13;s14;;;s9;s16;s17s18s19;s16;s17;d15;d16;d17;s10;s11;s12;s20;s15s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s26;s27;s28;s29;/rC:;7.7007,2.5828,0;6.1994,3.4524,0;-.8675,.4975,0;8.2045,3.4526,0;6.7033,4.3222,0;.8675,1.5027,0;.8675,.4975,0;6.7007,2.5871,0;7.7084,4.3267,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.6956,-.8741,0;6.5635,.3553,0;6.1994,1.7218,0;5.1969,-.0088,0;5.6982,.8565,0;5.1944,-1.7408,0;6.562,-.6447,0;3.4634,-1.0063,0;3.6956,-.8726,0;7.4302,.854,0;8.2096,5.192,0;-1.735,2.0001,0;0,3.0104,0;4.8329,1.3578,0;4.3316,.4925,0;0,-.5,0;7.9494,2.149,0;5.6994,3.4524,0;-1.3001,.2469,0;8.7045,3.4504,0;6.4526,4.7549,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.7668,1.9724,0;6.6321,1.4712,0;5.6295,-.2594,0;8.7096,5.1913,0;-2.1673,1.7489,0;-.433,3.2604,0;4.8336,1.8578,0;
Duplicates	ChEBI192791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192791.sdf