CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37080 (12002)

Formula C₃H₃O₂

MW 71.06

InChIKey NIXOWILDQLNWCW-YXBJOEJWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 2

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 0.71

logP 0.257

PSA 37.3

MR 17.8328

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.0027

PM7_Total_Energy_ev -1000.64524

PM7_Electronic_Energy_ev -2892.88989

PM7_Dipole_Debye 5.37782

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.419

PM7_LUMO_Energy_ev 4.984

PM7_COSMO_Area_square_ang 104.08

PM7_COSMO_Volue_cubic_ang 87.75

PM7_Electron_Affinity_ev -4.984

PM7_Ionization_Energy_ev 4.419

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev 0.2825

PM7_Electronigativity_ev -0.2825

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 0.00848731787727321

OPENEYE_Name prop-2-enoate

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

Canonical_SMILES OC(=O)C=C

InChI 1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1/fC3H3O2/q-1

InChI_3D 1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(4,5)/F:m/E:m/rA:8nCCCO-OHHH/rB:d1;s2;s3;d3;s1;s1;s2;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;

Duplicates ChEBI37080

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37080.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37080.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37080.sdf

Formula	C₃H₃O₂
MW	71.06
InChIKey	NIXOWILDQLNWCW-YXBJOEJWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	2
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	0.71
logP	0.257
PSA	37.3
MR	17.8328
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.0027
PM7_Total_Energy_ev	-1000.64524
PM7_Electronic_Energy_ev	-2892.88989
PM7_Dipole_Debye	5.37782
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.419
PM7_LUMO_Energy_ev	4.984
PM7_COSMO_Area_square_ang	104.08
PM7_COSMO_Volue_cubic_ang	87.75
PM7_Electron_Affinity_ev	-4.984
PM7_Ionization_Energy_ev	4.419
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	0.2825
PM7_Electronigativity_ev	-0.2825
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	0.00848731787727321
OPENEYE_Name	prop-2-enoate
SMILES	C=CC(=O)[O-]
Canonical_SMILES	OC(=O)C=C
InChI	1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1/fC3H3O2/q-1
InChI_3D	1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(4,5)/F:m/E:m/rA:8nCCCO-OHHH/rB:d1;s2;s3;d3;s1;s1;s2;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;
Duplicates	ChEBI37080
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37080.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37080.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37080.sdf