CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35939 (11694)

Formula C₅H₈O₂

MW 100.12

InChIKey YIYBQIKDCADOSF-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 4

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 0.5

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.38138

PM7_Total_Energy_ev -1312.95886

PM7_Electronic_Energy_ev -5045.78023

PM7_Dipole_Debye 2.44331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.788

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 145.74

PM7_COSMO_Volue_cubic_ang 131.98

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 10.788

PM7_Energy_Gap_ev 10.51

PM7_Global_Hardness_ev 5.255

PM7_Global_Softness_ev 0.19029495718363462

PM7_Chemical_Potential_ev -5.533

PM7_Electronigativity_ev 5.533

PM7_Back_Donation_Energy_ev -1.31375

PM7_Electrophilicity_ev 2.91285337773549

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

SMILES C(=CCC)C(=O)O

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

InChI 1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

AuxInfo 1/1/N:4,5,2,1,3,6,7/E:(6,7)/F:4,5,2,1,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:w1;s1;;s2s4;d3;s3;s1;s2;s4;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;

Duplicates ChEBI35939;ChEBI38366;ChEBI38367

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35939.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35939.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35939.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	YIYBQIKDCADOSF-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	4
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	0.5
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.38138
PM7_Total_Energy_ev	-1312.95886
PM7_Electronic_Energy_ev	-5045.78023
PM7_Dipole_Debye	2.44331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.788
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	145.74
PM7_COSMO_Volue_cubic_ang	131.98
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	10.788
PM7_Energy_Gap_ev	10.51
PM7_Global_Hardness_ev	5.255
PM7_Global_Softness_ev	0.19029495718363462
PM7_Chemical_Potential_ev	-5.533
PM7_Electronigativity_ev	5.533
PM7_Back_Donation_Energy_ev	-1.31375
PM7_Electrophilicity_ev	2.91285337773549
OPENEYE_Name	(~{E})-pent-2-enoic acid
SMILES	C(=CCC)C(=O)O
Canonical_SMILES	CC/C=C/C(=O)O
InChI	1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
AuxInfo	1/1/N:4,5,2,1,3,6,7/E:(6,7)/F:4,5,2,1,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:w1;s1;;s2s4;d3;s3;s1;s2;s4;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;
Duplicates	ChEBI35939;ChEBI38366;ChEBI38367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35939.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35939.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35939.sdf