CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38726 (12460)

Formula C₅H₈O₃

MW 116.12

InChIKey DHVOJYDALVUWPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 0.6212

PSA 46.53

MR 28.5318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.10722

PM7_Total_Energy_ev -1608.09794

PM7_Electronic_Energy_ev -6522.3169

PM7_Dipole_Debye 1.97462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 153.34

PM7_COSMO_Volue_cubic_ang 141.71

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 10.077

PM7_Global_Hardness_ev 5.0385

PM7_Global_Softness_ev 0.19847176739108863

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.259625

PM7_Electrophilicity_ev 2.4883453656842316

OPENEYE_Name methyl (~{E})-3-hydroxybut-2-enoate

SMILES C(=C(C)O)C(=O)OC

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

InChI 1/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3

InChI_3D 1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3/b4-3+

AuxInfo 1/0/N:4,5,1,2,3,7,6,8/rA:16nCCCCCOOOHHHHHHHH/rB:w1;s1;s2;;d3;s2;s3s5;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,1.7321,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.25,-2.1651,0;

Duplicates ChEBI38726;ChEBI166454_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38726.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	DHVOJYDALVUWPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	0.6212
PSA	46.53
MR	28.5318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.10722
PM7_Total_Energy_ev	-1608.09794
PM7_Electronic_Energy_ev	-6522.3169
PM7_Dipole_Debye	1.97462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	153.34
PM7_COSMO_Volue_cubic_ang	141.71
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	10.077
PM7_Global_Hardness_ev	5.0385
PM7_Global_Softness_ev	0.19847176739108863
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.259625
PM7_Electrophilicity_ev	2.4883453656842316
OPENEYE_Name	methyl (~{E})-3-hydroxybut-2-enoate
SMILES	C(=C(C)O)C(=O)OC
Canonical_SMILES	COC(=O)/C=C(/O)C
InChI	1/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3
InChI_3D	1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3/b4-3+
AuxInfo	1/0/N:4,5,1,2,3,7,6,8/rA:16nCCCCCOOOHHHHHHHH/rB:w1;s1;s2;;d3;s2;s3s5;s1;s4;s4;s4;s5;s5;s5;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,1.7321,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.25,-2.1651,0;
Duplicates	ChEBI38726;ChEBI166454_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38726.sdf