CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19680_s0_t1 (7160)

Formula C₅H₇O₃

MW 115.11

InChIKey VZFPWNFMHPBTPZ-MRZGQMAONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.9229

PSA 57.53

MR 29.0186

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.47372

PM7_Total_Energy_ev -1596.38734

PM7_Electronic_Energy_ev -6408.77093

PM7_Dipole_Debye 7.53865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.481

PM7_LUMO_Energy_ev 5.22

PM7_COSMO_Area_square_ang 147.03

PM7_COSMO_Volue_cubic_ang 139.78

PM7_Electron_Affinity_ev -5.22

PM7_Ionization_Energy_ev 4.481

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev 0.3695

PM7_Electronigativity_ev -0.3695

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 0.014073832594577878

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

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

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

InChI 1/C5H8O3/c1-3(4(2)6)5(7)8/h6H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1

InChI_3D 1S/C5H8O3/c1-3(4(2)6)5(7)8/h6H,1-2H3,(H,7,8)/b4-3+

AuxInfo 1/1/N:4,3,5,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCOOO-HHHHHHH/rB:;s1;;w1s2s4;d2;s1;s2;s3;s3;s3;s4;s4;s4;s7;/rC:;1.5,.866,0;-.5,-.866,0;1.5,-.866,0;1,0,0;2.5,.866,0;-.5,.866,0;1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI19680_s0_t1;ChEBI37079_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t1.sdf

Formula	C₅H₇O₃
MW	115.11
InChIKey	VZFPWNFMHPBTPZ-MRZGQMAONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.9229
PSA	57.53
MR	29.0186
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.47372
PM7_Total_Energy_ev	-1596.38734
PM7_Electronic_Energy_ev	-6408.77093
PM7_Dipole_Debye	7.53865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.481
PM7_LUMO_Energy_ev	5.22
PM7_COSMO_Area_square_ang	147.03
PM7_COSMO_Volue_cubic_ang	139.78
PM7_Electron_Affinity_ev	-5.22
PM7_Ionization_Energy_ev	4.481
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	0.3695
PM7_Electronigativity_ev	-0.3695
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	0.014073832594577878
OPENEYE_Name	(~{E})-3-hydroxy-2-methyl-but-2-enoate
SMILES	C(=C(C(=O)[O-])C)(C)O
Canonical_SMILES	C/C(=C(O)/C)/C(=O)O
InChI	1/C5H8O3/c1-3(4(2)6)5(7)8/h6H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1
InChI_3D	1S/C5H8O3/c1-3(4(2)6)5(7)8/h6H,1-2H3,(H,7,8)/b4-3+
AuxInfo	1/1/N:4,3,5,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCOOO-HHHHHHH/rB:;s1;;w1s2s4;d2;s1;s2;s3;s3;s3;s4;s4;s4;s7;/rC:;1.5,.866,0;-.5,-.866,0;1.5,-.866,0;1,0,0;2.5,.866,0;-.5,.866,0;1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI19680_s0_t1;ChEBI37079_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t1.sdf