CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19610 (7152)

Formula C₁₁H₁₀O₅

MW 222.2

InChIKey OQOCDFNWSBHKBA-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 0.5514

PSA 94.83

MR 56.2696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.04036

PM7_Total_Energy_ev -2961.70676

PM7_Electronic_Energy_ev -15770.14092

PM7_Dipole_Debye 6.40922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 246.45

PM7_COSMO_Volue_cubic_ang 249.68

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.6689871481028153

OPENEYE_Name (~{E})-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxo-but-3-enoic acid

SMILES c1cc(cc(c1C=CC(=O)C(=O)O)O)CO

Canonical_SMILES OCc1ccc(c(c1)O)/C=C/C(=O)C(=O)O

InChI 1/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/b4-3+

AuxInfo 1/1/N:2,1,7,8,3,11,5,4,9,6,10,16,12,14,13,15/E:(15,16)/F:2,1,7,8,3,11,5,4,9,6,10,16,12,14,15,13/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;s5;d9;d10;s6;s10;s11;s1;s2;s3;s7;s8;s11;s11;s14;s15;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-4.3316,1.4925,0;1.7328,-.0038,0;-3.47,2.995,0;-4.3286,.4925,0;0,3.0104,0;-5.1991,1.9899,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;-5.6314,1.7386,0;3.0315,-.2556,0;

Duplicates ChEBI19610;ChEBI34282

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19610.sdf

Formula	C₁₁H₁₀O₅
MW	222.2
InChIKey	OQOCDFNWSBHKBA-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	0.5514
PSA	94.83
MR	56.2696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.04036
PM7_Total_Energy_ev	-2961.70676
PM7_Electronic_Energy_ev	-15770.14092
PM7_Dipole_Debye	6.40922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	246.45
PM7_COSMO_Volue_cubic_ang	249.68
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.6689871481028153
OPENEYE_Name	(~{E})-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxo-but-3-enoic acid
SMILES	c1cc(cc(c1C=CC(=O)C(=O)O)O)CO
Canonical_SMILES	OCc1ccc(c(c1)O)/C=C/C(=O)C(=O)O
InChI	1/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/b4-3+
AuxInfo	1/1/N:2,1,7,8,3,11,5,4,9,6,10,16,12,14,13,15/E:(15,16)/F:2,1,7,8,3,11,5,4,9,6,10,16,12,14,15,13/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;s5;d9;d10;s6;s10;s11;s1;s2;s3;s7;s8;s11;s11;s14;s15;s16;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-4.3316,1.4925,0;1.7328,-.0038,0;-3.47,2.995,0;-4.3286,.4925,0;0,3.0104,0;-5.1991,1.9899,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;1.9834,.4289,0;1.4822,-.4364,0;-.433,3.2604,0;-5.6314,1.7386,0;3.0315,-.2556,0;
Duplicates	ChEBI19610;ChEBI34282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19610.sdf