CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193611 (106923)

Formula C₅H₈O₃

MW 116.12

InChIKey BERUOTKXCOOJJM-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP 0.0096

PSA 57.53

MR 28.6086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.4824

PM7_Total_Energy_ev -1608.11046

PM7_Electronic_Energy_ev -6479.52918

PM7_Dipole_Debye 3.52655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 151.79

PM7_COSMO_Volue_cubic_ang 142.45

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 10.217

PM7_Global_Hardness_ev 5.1085

PM7_Global_Softness_ev 0.1957521777429774

PM7_Chemical_Potential_ev -5.4745

PM7_Electronigativity_ev 5.4745

PM7_Back_Donation_Energy_ev -1.277125

PM7_Electrophilicity_ev 2.933361089360869

OPENEYE_Name (~{E})-4-hydroxy-3-methyl-but-2-enoic acid

SMILES C(=C(C)CO)C(=O)O

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

InChI 1/C5H8O3/c1-4(3-6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H8O3/c1-4(3-6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)/b4-2+

AuxInfo 1/1/N:4,1,5,2,3,8,6,7/E:(7,8)/F:4,1,5,2,3,8,7,6/rA:16nCCCCCOOOHHHHHHHH/rB:w1;s1;s2;s2;d3;s3;s5;s1;s4;s4;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,-2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;.25,-3.0311,0;

Duplicates ChEBI193611;ChEBI193613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193611.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	BERUOTKXCOOJJM-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	0.0096
PSA	57.53
MR	28.6086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.4824
PM7_Total_Energy_ev	-1608.11046
PM7_Electronic_Energy_ev	-6479.52918
PM7_Dipole_Debye	3.52655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	151.79
PM7_COSMO_Volue_cubic_ang	142.45
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	10.217
PM7_Global_Hardness_ev	5.1085
PM7_Global_Softness_ev	0.1957521777429774
PM7_Chemical_Potential_ev	-5.4745
PM7_Electronigativity_ev	5.4745
PM7_Back_Donation_Energy_ev	-1.277125
PM7_Electrophilicity_ev	2.933361089360869
OPENEYE_Name	(~{E})-4-hydroxy-3-methyl-but-2-enoic acid
SMILES	C(=C(C)CO)C(=O)O
Canonical_SMILES	OC/C(=C/C(=O)O)/C
InChI	1/C5H8O3/c1-4(3-6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O3/c1-4(3-6)2-5(7)8/h2,6H,3H2,1H3,(H,7,8)/b4-2+
AuxInfo	1/1/N:4,1,5,2,3,8,6,7/E:(7,8)/F:4,1,5,2,3,8,7,6/rA:16nCCCCCOOOHHHHHHHH/rB:w1;s1;s2;s2;d3;s3;s5;s1;s4;s4;s4;s5;s5;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;0,-1.7321,0;-1.5,.866,0;0,1.7321,0;.5,-2.5981,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.433,-1.9821,0;.433,-1.4821,0;-.25,2.1651,0;.25,-3.0311,0;
Duplicates	ChEBI193611;ChEBI193613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193611.sdf