CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37319_t0 (12045)

Formula C₅H₅O₃

MW 113.09

InChIKey VHTQQDXPNUTMNB-RAPWXHNQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.6989

PSA 57.53

MR 28.5446

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.56693

PM7_Total_Energy_ev -1568.78152

PM7_Electronic_Energy_ev -5852.73036

PM7_Dipole_Debye 6.16309

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.22

PM7_LUMO_Energy_ev 3.74

PM7_COSMO_Area_square_ang 146.81

PM7_COSMO_Volue_cubic_ang 134.67

PM7_Electron_Affinity_ev -3.74

PM7_Ionization_Energy_ev 5.22

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -0.74

PM7_Electronigativity_ev 0.74

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 0.06111607142857143

OPENEYE_Name (2~{Z})-2-hydroxypenta-2,4-dienoate

SMILES C=CC=C(C(=O)[O-])O

Canonical_SMILES O/C(=CC=C)/C(=O)O

InChI 1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/fC5H5O3/q-1

InChI_3D 1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-

AuxInfo 1/1/N:1,2,3,4,5,8,6,7/E:(7,8)/F:m/E:m/rA:13nCCCCCO-OOHHHHH/rB:d1;s2;w3;s4;s5;d5;s4;s1;s1;s2;s3;s8;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;2.5,2.5981,0;4,1.7321,0;3,0,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;3.5,0,0;

Duplicates ChEBI37319_t0;ChEBI60886_t0;ChEBI67152_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37319_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37319_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37319_t0.sdf

Formula	C₅H₅O₃
MW	113.09
InChIKey	VHTQQDXPNUTMNB-RAPWXHNQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.6989
PSA	57.53
MR	28.5446
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.56693
PM7_Total_Energy_ev	-1568.78152
PM7_Electronic_Energy_ev	-5852.73036
PM7_Dipole_Debye	6.16309
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.22
PM7_LUMO_Energy_ev	3.74
PM7_COSMO_Area_square_ang	146.81
PM7_COSMO_Volue_cubic_ang	134.67
PM7_Electron_Affinity_ev	-3.74
PM7_Ionization_Energy_ev	5.22
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-0.74
PM7_Electronigativity_ev	0.74
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	0.06111607142857143
OPENEYE_Name	(2~{Z})-2-hydroxypenta-2,4-dienoate
SMILES	C=CC=C(C(=O)[O-])O
Canonical_SMILES	O/C(=CC=C)/C(=O)O
InChI	1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/fC5H5O3/q-1
InChI_3D	1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-
AuxInfo	1/1/N:1,2,3,4,5,8,6,7/E:(7,8)/F:m/E:m/rA:13nCCCCCO-OOHHHHH/rB:d1;s2;w3;s4;s5;d5;s4;s1;s1;s2;s3;s8;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;2.5,2.5981,0;4,1.7321,0;3,0,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;3.5,0,0;
Duplicates	ChEBI37319_t0;ChEBI60886_t0;ChEBI67152_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37319_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37319_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37319_t0.sdf