CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1113_t1 (263)

Formula C₅H₅O₃

MW 113.09

InChIKey IWARWSDDJHGZOW-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 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.2162

PSA 54.37

MR 27.6468

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.40963

PM7_Total_Energy_ev -1568.82552

PM7_Electronic_Energy_ev -5839.84866

PM7_Dipole_Debye 9.83129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.511

PM7_LUMO_Energy_ev 3.527

PM7_COSMO_Area_square_ang 146.57

PM7_COSMO_Volue_cubic_ang 134.84

PM7_Electron_Affinity_ev -3.527

PM7_Ionization_Energy_ev 4.511

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -0.492

PM7_Electronigativity_ev 0.492

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 0.030114953968648918

OPENEYE_Name (~{E})-2-oxopent-3-enoate

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

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

InChI 1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/p-1/fC5H5O3/q-1

InChI_3D 1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2+

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(7,8)/F:m/E:m/rA:13nCCCCCOOO-HHHHH/rB:s1;w2;s3;s4;d5;d4;s5;s1;s1;s1;s2;s3;/rC:;0,1,0;-.866,1.5,0;-.866,2.5,0;-1.7321,3,0;-2.5981,2.5,0;0,3,0;-1.7321,4,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;-1.299,1.25,0;

Duplicates ChEBI1113_t1;ChEBI11641_t1;ChEBI18355_t1;ChEBI37318_t1;ChEBI37319_t1;ChEBI48643_t1;ChEBI60886_t1;ChEBI67152_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t1.sdf

Formula	C₅H₅O₃
MW	113.09
InChIKey	IWARWSDDJHGZOW-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	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.2162
PSA	54.37
MR	27.6468
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.40963
PM7_Total_Energy_ev	-1568.82552
PM7_Electronic_Energy_ev	-5839.84866
PM7_Dipole_Debye	9.83129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.511
PM7_LUMO_Energy_ev	3.527
PM7_COSMO_Area_square_ang	146.57
PM7_COSMO_Volue_cubic_ang	134.84
PM7_Electron_Affinity_ev	-3.527
PM7_Ionization_Energy_ev	4.511
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-0.492
PM7_Electronigativity_ev	0.492
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	0.030114953968648918
OPENEYE_Name	(~{E})-2-oxopent-3-enoate
SMILES	CC=CC(=O)C(=O)[O-]
Canonical_SMILES	C/C=C/C(=O)C(=O)O
InChI	1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/p-1/fC5H5O3/q-1
InChI_3D	1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2+
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(7,8)/F:m/E:m/rA:13nCCCCCOOO-HHHHH/rB:s1;w2;s3;s4;d5;d4;s5;s1;s1;s1;s2;s3;/rC:;0,1,0;-.866,1.5,0;-.866,2.5,0;-1.7321,3,0;-2.5981,2.5,0;0,3,0;-1.7321,4,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;-1.299,1.25,0;
Duplicates	ChEBI1113_t1;ChEBI11641_t1;ChEBI18355_t1;ChEBI37318_t1;ChEBI37319_t1;ChEBI48643_t1;ChEBI60886_t1;ChEBI67152_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t1.sdf