CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46916 (13731)

Formula C₄H₆O₂

MW 86.09

InChIKey XTXRWKRVRITETP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 0.693

PSA 26.3

MR 22.153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.66939

PM7_Total_Energy_ev -1162.52945

PM7_Electronic_Energy_ev -4081.66023

PM7_Dipole_Debye 1.85158

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev 0.378

PM7_COSMO_Area_square_ang 128.27

PM7_COSMO_Volue_cubic_ang 111.66

PM7_Electron_Affinity_ev -0.378

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 10.543

PM7_Global_Hardness_ev 5.2715

PM7_Global_Softness_ev 0.1896993265673907

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.317875

PM7_Electrophilicity_ev 2.2713024992886277

OPENEYE_Name vinyl acetate

SMILES C=COC(=O)C

Canonical_SMILES CC(=O)OC=C

InChI 1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

InChI_3D 1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

AuxInfo 1/0/N:1,4,2,3,5,6/rA:12nCCCCOOHHHHHH/rB:d1;;s3;d3;s2s3;s1;s1;s2;s4;s4;s4;/rC:;1,0,0;2.5,.866,0;3,1.7321,0;3,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.567,1.9821,0;3.433,1.4821,0;3.25,2.1651,0;

Duplicates ChEBI46916;ChEBI82549_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46916.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	XTXRWKRVRITETP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	0.693
PSA	26.3
MR	22.153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.66939
PM7_Total_Energy_ev	-1162.52945
PM7_Electronic_Energy_ev	-4081.66023
PM7_Dipole_Debye	1.85158
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	0.378
PM7_COSMO_Area_square_ang	128.27
PM7_COSMO_Volue_cubic_ang	111.66
PM7_Electron_Affinity_ev	-0.378
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	10.543
PM7_Global_Hardness_ev	5.2715
PM7_Global_Softness_ev	0.1896993265673907
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.317875
PM7_Electrophilicity_ev	2.2713024992886277
OPENEYE_Name	vinyl acetate
SMILES	C=COC(=O)C
Canonical_SMILES	CC(=O)OC=C
InChI	1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
InChI_3D	1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
AuxInfo	1/0/N:1,4,2,3,5,6/rA:12nCCCCOOHHHHHH/rB:d1;;s3;d3;s2s3;s1;s1;s2;s4;s4;s4;/rC:;1,0,0;2.5,.866,0;3,1.7321,0;3,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.567,1.9821,0;3.433,1.4821,0;3.25,2.1651,0;
Duplicates	ChEBI46916;ChEBI82549_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46916.sdf