CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19603 (7151)

Formula C₁₁H₁₀O₄

MW 206.2

InChIKey DWONKORAGIKGGD-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.3675

PSA 74.6

MR 55.1078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.41032

PM7_Total_Energy_ev -2666.61522

PM7_Electronic_Energy_ev -14215.54009

PM7_Dipole_Debye 3.27526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 234.26

PM7_COSMO_Volue_cubic_ang 239.07

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.5275

PM7_Electronigativity_ev 5.5275

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.877808890722173

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

SMILES c1cc(c(c(c1)C)O)C=CC(=O)C(=O)O

Canonical_SMILES Cc1cccc(c1O)/C=C/C(=O)C(=O)O

InChI 1/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+

AuxInfo 1/1/N:11,1,3,2,7,8,5,4,9,6,10,12,14,13,15/E:(14,15)/F:11,1,3,2,7,8,5,4,9,6,10,12,14,15,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;s9;s5;d9;d10;s6;s10;s1;s2;s3;s7;s8;s11;s11;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-4.3316,1.4925,0;2.3856,2.3732,0;-3.47,2.995,0;-4.3286,.4925,0;0,3.0104,0;-5.1991,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;-5.6314,1.7386,0;

Duplicates ChEBI19603;ChEBI34281

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19603.sdf

Formula	C₁₁H₁₀O₄
MW	206.2
InChIKey	DWONKORAGIKGGD-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.3675
PSA	74.6
MR	55.1078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.41032
PM7_Total_Energy_ev	-2666.61522
PM7_Electronic_Energy_ev	-14215.54009
PM7_Dipole_Debye	3.27526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	234.26
PM7_COSMO_Volue_cubic_ang	239.07
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.5275
PM7_Electronigativity_ev	5.5275
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.877808890722173
OPENEYE_Name	(~{E})-4-(2-hydroxy-3-methyl-phenyl)-2-oxo-but-3-enoic acid
SMILES	c1cc(c(c(c1)C)O)C=CC(=O)C(=O)O
Canonical_SMILES	Cc1cccc(c1O)/C=C/C(=O)C(=O)O
InChI	1/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+
AuxInfo	1/1/N:11,1,3,2,7,8,5,4,9,6,10,12,14,13,15/E:(14,15)/F:11,1,3,2,7,8,5,4,9,6,10,12,14,15,13/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;s9;s5;d9;d10;s6;s10;s1;s2;s3;s7;s8;s11;s11;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-4.3316,1.4925,0;2.3856,2.3732,0;-3.47,2.995,0;-4.3286,.4925,0;0,3.0104,0;-5.1991,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,3.2604,0;-5.6314,1.7386,0;
Duplicates	ChEBI19603;ChEBI34281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19603.sdf