CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35897 (11672)

Formula C₄H₆O₂

MW 86.09

InChIKey PVEOYINWKBTPIZ-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.6471

PSA 37.3

MR 22.6398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.19182

PM7_Total_Energy_ev -1162.81391

PM7_Electronic_Energy_ev -4047.81968

PM7_Dipole_Debye 1.78863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 126.55

PM7_COSMO_Volue_cubic_ang 112

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 11.178

PM7_Global_Hardness_ev 5.589

PM7_Global_Softness_ev 0.1789228842368939

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -1.39725

PM7_Electrophilicity_ev 2.231171587045983

OPENEYE_Name but-3-enoic acid

SMILES C=CCC(=O)O

Canonical_SMILES OC(=O)CC=C

InChI 1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/f/h5H

InChI_3D 1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)

AuxInfo 1/1/N:1,2,4,3,5,6/E:(5,6)/F:1,2,4,3,6,5/rA:12nCCCCOOHHHHHH/rB:d1;;s2s3;d3;s3;s1;s1;s2;s4;s4;s6;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;3,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.75,3.0311,0;

Duplicates ChEBI35897

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35897.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35897.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35897.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	PVEOYINWKBTPIZ-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.6471
PSA	37.3
MR	22.6398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.19182
PM7_Total_Energy_ev	-1162.81391
PM7_Electronic_Energy_ev	-4047.81968
PM7_Dipole_Debye	1.78863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	126.55
PM7_COSMO_Volue_cubic_ang	112
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	11.178
PM7_Global_Hardness_ev	5.589
PM7_Global_Softness_ev	0.1789228842368939
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-1.39725
PM7_Electrophilicity_ev	2.231171587045983
OPENEYE_Name	but-3-enoic acid
SMILES	C=CCC(=O)O
Canonical_SMILES	OC(=O)CC=C
InChI	1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/f/h5H
InChI_3D	1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)
AuxInfo	1/1/N:1,2,4,3,5,6/E:(5,6)/F:1,2,4,3,6,5/rA:12nCCCCOOHHHHHH/rB:d1;;s2s3;d3;s3;s1;s1;s2;s4;s4;s6;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;3,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.75,3.0311,0;
Duplicates	ChEBI35897
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35897.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35897.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35897.sdf