CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17217 (6227)

Formula C₄H₆O₂

MW 86.09

InChIKey LDHQCZJRKDOVOX-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 2

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 0.15

logP 0.6471

PSA 37.3

MR 22.6398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.0772

PM7_Total_Energy_ev -1163.02773

PM7_Electronic_Energy_ev -4016.6616

PM7_Dipole_Debye 2.44397

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 125.52

PM7_COSMO_Volue_cubic_ang 110.28

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 10.51

PM7_Global_Hardness_ev 5.255

PM7_Global_Softness_ev 0.19029495718363462

PM7_Chemical_Potential_ev -5.537

PM7_Electronigativity_ev 5.537

PM7_Back_Donation_Energy_ev -1.31375

PM7_Electrophilicity_ev 2.9170665080875358

OPENEYE_Name (~{E})-but-2-enoic acid

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)/f/h5H

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:4,2,1,3,6,5/rA:12nCCCCOOHHHHHH/rB:w1;s1;s2;d3;s3;s1;s2;s4;s4;s4;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,2.1651,0;

Duplicates ChEBI17217;ChEBI36253;ChEBI41131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17217.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	LDHQCZJRKDOVOX-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	2
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	0.15
logP	0.6471
PSA	37.3
MR	22.6398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.0772
PM7_Total_Energy_ev	-1163.02773
PM7_Electronic_Energy_ev	-4016.6616
PM7_Dipole_Debye	2.44397
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	125.52
PM7_COSMO_Volue_cubic_ang	110.28
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	10.51
PM7_Global_Hardness_ev	5.255
PM7_Global_Softness_ev	0.19029495718363462
PM7_Chemical_Potential_ev	-5.537
PM7_Electronigativity_ev	5.537
PM7_Back_Donation_Energy_ev	-1.31375
PM7_Electrophilicity_ev	2.9170665080875358
OPENEYE_Name	(~{E})-but-2-enoic acid
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)/f/h5H
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:4,2,1,3,6,5/rA:12nCCCCOOHHHHHH/rB:w1;s1;s2;d3;s3;s1;s2;s4;s4;s4;s6;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,2.1651,0;
Duplicates	ChEBI17217;ChEBI36253;ChEBI41131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17217.sdf