CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37322 (12047)

Formula C₅H₅O₂

MW 97.09

InChIKey SDVVLIIVFBKBMG-BCTVGTJSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 0.8132

PSA 37.3

MR 26.9728

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.08701

PM7_Total_Energy_ev -1273.00842

PM7_Electronic_Energy_ev -4462.1531

PM7_Dipole_Debye 9.06669

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.694

PM7_LUMO_Energy_ev 3.428

PM7_COSMO_Area_square_ang 139.13

PM7_COSMO_Volue_cubic_ang 125.04

PM7_Electron_Affinity_ev -3.428

PM7_Ionization_Energy_ev 4.694

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -0.633

PM7_Electronigativity_ev 0.633

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 0.049333784782073384

OPENEYE_Name (2~{E})-penta-2,4-dienoate

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

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

InChI 1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1/fC5H5O2/q-1

InChI_3D 1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(6,7)/F:m/E:m/rA:12nCCCCCO-OHHHHH/rB:d1;s2;w3;s4;s5;d5;s1;s1;s2;s3;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;

Duplicates ChEBI37322

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37322.sdf

Formula	C₅H₅O₂
MW	97.09
InChIKey	SDVVLIIVFBKBMG-BCTVGTJSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	0.8132
PSA	37.3
MR	26.9728
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.08701
PM7_Total_Energy_ev	-1273.00842
PM7_Electronic_Energy_ev	-4462.1531
PM7_Dipole_Debye	9.06669
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.694
PM7_LUMO_Energy_ev	3.428
PM7_COSMO_Area_square_ang	139.13
PM7_COSMO_Volue_cubic_ang	125.04
PM7_Electron_Affinity_ev	-3.428
PM7_Ionization_Energy_ev	4.694
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-0.633
PM7_Electronigativity_ev	0.633
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	0.049333784782073384
OPENEYE_Name	(2~{E})-penta-2,4-dienoate
SMILES	C=CC=CC(=O)[O-]
Canonical_SMILES	C=C/C=C/C(=O)O
InChI	1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1/fC5H5O2/q-1
InChI_3D	1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(6,7)/F:m/E:m/rA:12nCCCCCO-OHHHHH/rB:d1;s2;w3;s4;s5;d5;s1;s1;s2;s3;s4;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;
Duplicates	ChEBI37322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37322.sdf