CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35899 (11673)

Formula C₄H₅O₂

MW 85.08

InChIKey LDHQCZJRKDOVOX-DLKLZUBSNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 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 0.86

logP 0.6471

PSA 37.3

MR 22.6398

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.30837

PM7_Total_Energy_ev -1150.79566

PM7_Electronic_Energy_ev -3809.49447

PM7_Dipole_Debye 8.36202

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.403

PM7_LUMO_Energy_ev 5.008

PM7_COSMO_Area_square_ang 123.7

PM7_COSMO_Volue_cubic_ang 108.36

PM7_Electron_Affinity_ev -5.008

PM7_Ionization_Energy_ev 4.403

PM7_Energy_Gap_ev 9.411

PM7_Global_Hardness_ev 4.7055

PM7_Global_Softness_ev 0.21251726702794602

PM7_Chemical_Potential_ev 0.3025

PM7_Electronigativity_ev -0.3025

PM7_Back_Donation_Energy_ev -1.176375

PM7_Electrophilicity_ev 0.009723329082987993

OPENEYE_Name (~{E})-but-2-enoate

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

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

InChI 1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/fC4H5O2/q-1

InChI_3D 1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

AuxInfo 1/1/N:4,2,1,3,5,6/E:(5,6)/F:m/E:m/rA:11nCCCCO-OHHHHH/rB:w1;s1;s2;s3;d3;s1;s2;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;

Duplicates ChEBI35899;ChEBI36254;ChEBI36258

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35899.sdf

Formula	C₄H₅O₂
MW	85.08
InChIKey	LDHQCZJRKDOVOX-DLKLZUBSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	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	0.86
logP	0.6471
PSA	37.3
MR	22.6398
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.30837
PM7_Total_Energy_ev	-1150.79566
PM7_Electronic_Energy_ev	-3809.49447
PM7_Dipole_Debye	8.36202
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.403
PM7_LUMO_Energy_ev	5.008
PM7_COSMO_Area_square_ang	123.7
PM7_COSMO_Volue_cubic_ang	108.36
PM7_Electron_Affinity_ev	-5.008
PM7_Ionization_Energy_ev	4.403
PM7_Energy_Gap_ev	9.411
PM7_Global_Hardness_ev	4.7055
PM7_Global_Softness_ev	0.21251726702794602
PM7_Chemical_Potential_ev	0.3025
PM7_Electronigativity_ev	-0.3025
PM7_Back_Donation_Energy_ev	-1.176375
PM7_Electrophilicity_ev	0.009723329082987993
OPENEYE_Name	(~{E})-but-2-enoate
SMILES	C(=CC)C(=O)[O-]
Canonical_SMILES	C/C=C/C(=O)O
InChI	1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/fC4H5O2/q-1
InChI_3D	1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
AuxInfo	1/1/N:4,2,1,3,5,6/E:(5,6)/F:m/E:m/rA:11nCCCCO-OHHHHH/rB:w1;s1;s2;s3;d3;s1;s2;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,1.7321,0;-1.5,.866,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;
Duplicates	ChEBI35899;ChEBI36254;ChEBI36258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35899.sdf