CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37318_t0 (12044)

Formula C₅H₆O₃

MW 114.1

InChIKey NOXRYJAWRSNUJD-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

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 -0.36

logP 0.2162

PSA 54.37

MR 27.6468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.1163

PM7_Total_Energy_ev -1580.35965

PM7_Electronic_Energy_ev -6075.11962

PM7_Dipole_Debye 1.12569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.403

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 149.57

PM7_COSMO_Volue_cubic_ang 138.81

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 10.403

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -5.633

PM7_Electronigativity_ev 5.633

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 3.326068029350105

OPENEYE_Name 2-oxopent-4-enoic acid

SMILES C=CCC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)CC=C

InChI 1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8/E:(7,8)/F:1,2,5,3,4,6,8,7/rA:14nCCCCCOOOHHHHHH/rB:d1;;s3;s2s3;d3;d4;s4;s1;s1;s2;s5;s5;s8;/rC:;1,0,0;2,1.7321,0;3,1.7321,0;1.5,.866,0;1.5,2.5981,0;3.5,.866,0;3.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4,2.5981,0;

Duplicates ChEBI37318_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37318_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37318_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37318_t0.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	NOXRYJAWRSNUJD-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
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	-0.36
logP	0.2162
PSA	54.37
MR	27.6468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.1163
PM7_Total_Energy_ev	-1580.35965
PM7_Electronic_Energy_ev	-6075.11962
PM7_Dipole_Debye	1.12569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.403
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	149.57
PM7_COSMO_Volue_cubic_ang	138.81
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	10.403
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-5.633
PM7_Electronigativity_ev	5.633
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	3.326068029350105
OPENEYE_Name	2-oxopent-4-enoic acid
SMILES	C=CCC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)CC=C
InChI	1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8/E:(7,8)/F:1,2,5,3,4,6,8,7/rA:14nCCCCCOOOHHHHHH/rB:d1;;s3;s2s3;d3;d4;s4;s1;s1;s2;s5;s5;s8;/rC:;1,0,0;2,1.7321,0;3,1.7321,0;1.5,.866,0;1.5,2.5981,0;3.5,.866,0;3.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4,2.5981,0;
Duplicates	ChEBI37318_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37318_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37318_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37318_t0.sdf