CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8043 (3597)

Formula C₁₃H₁₂O₈

MW 296.23

InChIKey PMKQSEYPLQIEAY-YSFRZULJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 0.5821

PSA 141.36

MR 69.4426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.66414

PM7_Total_Energy_ev -4121.20274

PM7_Electronic_Energy_ev -24708.46344

PM7_Dipole_Debye 2.74584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 307.47

PM7_COSMO_Volue_cubic_ang 324.55

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 3.127569576198103

OPENEYE_Name (2~{S})-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

SMILES c1cc(c(cc1C=CC(=O)OC(C(=O)O)CC(=O)O)O)O

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

InChI 1/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/f/h16,19H

InChI_3D 1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m0/s1

AuxInfo 1/1/N:1,7,2,8,3,12,4,5,6,13,10,9,11,17,18,15,19,14,16,20,21/E:(16,17)(19,20)/F:1,7,2,8,3,12,4,5,6,13,10,9,11,17,18,19,15,14,20,16,21/rA:33cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s11s12;d9;d10;d11;s5;s6;s10;s11;s9s13;s1;s2;s3;s7;s8;s12;s12;s13;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.1994,1.7218,0;6.0622,-.51,0;5.6982,.8565,0;5.1969,-.0088,0;3.4634,-1.0063,0;5.7007,2.5886,0;6.9289,-.0113,0;-1.735,2.0001,0;0,3.0104,0;7.1994,1.7204,0;6.0607,-1.51,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.2655,1.1071,0;6.1308,.6059,0;4.9463,-.4414,0;-2.1673,1.7489,0;-.433,3.2604,0;7.45,2.153,0;6.4934,-1.7607,0;

Duplicates ChEBI8043;ChEBI169040_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8043.sdf

Formula	C₁₃H₁₂O₈
MW	296.23
InChIKey	PMKQSEYPLQIEAY-YSFRZULJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	0.5821
PSA	141.36
MR	69.4426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.66414
PM7_Total_Energy_ev	-4121.20274
PM7_Electronic_Energy_ev	-24708.46344
PM7_Dipole_Debye	2.74584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	307.47
PM7_COSMO_Volue_cubic_ang	324.55
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	3.127569576198103
OPENEYE_Name	(2~{S})-2-[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILES	c1cc(c(cc1C=CC(=O)OC(C(=O)O)CC(=O)O)O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/f/h16,19H
InChI_3D	1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m0/s1
AuxInfo	1/1/N:1,7,2,8,3,12,4,5,6,13,10,9,11,17,18,15,19,14,16,20,21/E:(16,17)(19,20)/F:1,7,2,8,3,12,4,5,6,13,10,9,11,17,18,19,15,14,20,16,21/rA:33cCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s10;s11s12;d9;d10;d11;s5;s6;s10;s11;s9s13;s1;s2;s3;s7;s8;s12;s12;s13;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;6.1994,1.7218,0;6.0622,-.51,0;5.6982,.8565,0;5.1969,-.0088,0;3.4634,-1.0063,0;5.7007,2.5886,0;6.9289,-.0113,0;-1.735,2.0001,0;0,3.0104,0;7.1994,1.7204,0;6.0607,-1.51,0;4.3316,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;5.2655,1.1071,0;6.1308,.6059,0;4.9463,-.4414,0;-2.1673,1.7489,0;-.433,3.2604,0;7.45,2.153,0;6.4934,-1.7607,0;
Duplicates	ChEBI8043;ChEBI169040_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8043.sdf