CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190291 (104387)

Formula C₁₃H₉O₈

MW 293.21

InChIKey YKRIHJNBOCNWST-DMDUYHPANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 0.4564

PSA 125.68

MR 66.1766

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.52616

PM7_Total_Energy_ev -4078.29431

PM7_Electronic_Energy_ev -24904.2935

PM7_Dipole_Debye 14.46124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.019

PM7_LUMO_Energy_ev 1.661

PM7_COSMO_Area_square_ang 279.29

PM7_COSMO_Volue_cubic_ang 298.76

PM7_Electron_Affinity_ev -1.661

PM7_Ionization_Energy_ev 5.019

PM7_Energy_Gap_ev 6.68

PM7_Global_Hardness_ev 3.34

PM7_Global_Softness_ev 0.2994011976047904

PM7_Chemical_Potential_ev -1.679

PM7_Electronigativity_ev 1.679

PM7_Back_Donation_Energy_ev -0.835

PM7_Electrophilicity_ev 0.422012125748503

OPENEYE_Name (1~{S},4~{R})-4-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-1-hydroxy-6-oxo-2,3,5-trioxabicyclo[2.2.2]oct-7-en-7-olate

SMILES c1cc(c(cc1C=CC23C=C(C(C(=O)O2)(OO3)O)[O-])O)O

Canonical_SMILES O=C1O[C@@]2(OO[C@@]1(O)C(=C2)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/p-1/fC13H9O8/h16h/q-1

InChI_3D 1S/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/b4-3+/t12-,13+/m1/s1

AuxInfo 1/1/N:1,2,10,11,3,7,4,5,6,8,9,12,13,19,20,14,15,21,16,17,18/F:m/rA:30cCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4;w10;s7s11;s8s9;s8;d9;s9s12;s12;s13s17;s5;s6;s13;s1;s2;s3;s7;s10;s11;s19;s20;s21;/rC:2.9423,-3.6958,0;2.9467,-4.6958,0;1.2072,-3.6984,0;2.077,-3.1945,0;2.0769,-5.1997,0;1.2028,-4.7035,0;;0,1.4031,0;2.422,1.4031,0;2.077,-2.1945,0;1.211,-1.6945,0;1.211,-.6945,0;1.211,2.1119,0;-.8675,1.9005,0;3.2895,1.9005,0;2.422,0,0;1.9631,-.0354,0;1.9913,1.3678,0;2.0813,-6.1996,0;.3375,-5.2048,0;1.211,3.1119,0;3.375,-3.4451,0;3.3804,-4.9445,0;.7746,-3.4477,0;-.4327,-.2506,0;2.51,-1.9445,0;.778,-1.9445,0;2.5154,-6.4477,0;.3382,-5.7048,0;.778,3.3619,0;

Duplicates ChEBI190291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190291.sdf

Formula	C₁₃H₉O₈
MW	293.21
InChIKey	YKRIHJNBOCNWST-DMDUYHPANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	0.4564
PSA	125.68
MR	66.1766
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.52616
PM7_Total_Energy_ev	-4078.29431
PM7_Electronic_Energy_ev	-24904.2935
PM7_Dipole_Debye	14.46124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.019
PM7_LUMO_Energy_ev	1.661
PM7_COSMO_Area_square_ang	279.29
PM7_COSMO_Volue_cubic_ang	298.76
PM7_Electron_Affinity_ev	-1.661
PM7_Ionization_Energy_ev	5.019
PM7_Energy_Gap_ev	6.68
PM7_Global_Hardness_ev	3.34
PM7_Global_Softness_ev	0.2994011976047904
PM7_Chemical_Potential_ev	-1.679
PM7_Electronigativity_ev	1.679
PM7_Back_Donation_Energy_ev	-0.835
PM7_Electrophilicity_ev	0.422012125748503
OPENEYE_Name	(1~{S},4~{R})-4-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-1-hydroxy-6-oxo-2,3,5-trioxabicyclo[2.2.2]oct-7-en-7-olate
SMILES	c1cc(c(cc1C=CC23C=C(C(C(=O)O2)(OO3)O)[O-])O)O
Canonical_SMILES	O=C1O[C@@]2(OO[C@@]1(O)C(=C2)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/p-1/fC13H9O8/h16h/q-1
InChI_3D	1S/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/b4-3+/t12-,13+/m1/s1
AuxInfo	1/1/N:1,2,10,11,3,7,4,5,6,8,9,12,13,19,20,14,15,21,16,17,18/F:m/rA:30cCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s4;w10;s7s11;s8s9;s8;d9;s9s12;s12;s13s17;s5;s6;s13;s1;s2;s3;s7;s10;s11;s19;s20;s21;/rC:2.9423,-3.6958,0;2.9467,-4.6958,0;1.2072,-3.6984,0;2.077,-3.1945,0;2.0769,-5.1997,0;1.2028,-4.7035,0;;0,1.4031,0;2.422,1.4031,0;2.077,-2.1945,0;1.211,-1.6945,0;1.211,-.6945,0;1.211,2.1119,0;-.8675,1.9005,0;3.2895,1.9005,0;2.422,0,0;1.9631,-.0354,0;1.9913,1.3678,0;2.0813,-6.1996,0;.3375,-5.2048,0;1.211,3.1119,0;3.375,-3.4451,0;3.3804,-4.9445,0;.7746,-3.4477,0;-.4327,-.2506,0;2.51,-1.9445,0;.778,-1.9445,0;2.5154,-6.4477,0;.3382,-5.7048,0;.778,3.3619,0;
Duplicates	ChEBI190291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190291.sdf