CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19680_s0_t0 (7159)

Formula C₅H₇O₃

MW 115.11

InChIKey GCXJINGJZAOJHR-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 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.2961

PSA 54.37

MR 28.1208

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.76647

PM7_Total_Energy_ev -1596.96875

PM7_Electronic_Energy_ev -6488.90455

PM7_Dipole_Debye 5.35875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.779

PM7_LUMO_Energy_ev 4.526

PM7_COSMO_Area_square_ang 145.12

PM7_COSMO_Volue_cubic_ang 141.01

PM7_Electron_Affinity_ev -4.526

PM7_Ionization_Energy_ev 4.779

PM7_Energy_Gap_ev 9.305

PM7_Global_Hardness_ev 4.6525

PM7_Global_Softness_ev 0.21493820526598603

PM7_Chemical_Potential_ev -0.1265

PM7_Electronigativity_ev 0.1265

PM7_Back_Donation_Energy_ev -1.163125

PM7_Electrophilicity_ev 0.0017197474476088124

OPENEYE_Name (2~{S})-2-methyl-3-oxo-butanoate

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

Canonical_SMILES C[C@H](C(=O)O)C(=O)C

InChI 1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1

InChI_3D 1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15cCCCCCO-OOHHHHHHH/rB:;s1;;s1s2s4;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;/rC:;.366,1.366,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1.2321,.866,0;1,0,0;.366,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;

Duplicates ChEBI19680_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t0.sdf

Formula	C₅H₇O₃
MW	115.11
InChIKey	GCXJINGJZAOJHR-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	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.2961
PSA	54.37
MR	28.1208
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.76647
PM7_Total_Energy_ev	-1596.96875
PM7_Electronic_Energy_ev	-6488.90455
PM7_Dipole_Debye	5.35875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.779
PM7_LUMO_Energy_ev	4.526
PM7_COSMO_Area_square_ang	145.12
PM7_COSMO_Volue_cubic_ang	141.01
PM7_Electron_Affinity_ev	-4.526
PM7_Ionization_Energy_ev	4.779
PM7_Energy_Gap_ev	9.305
PM7_Global_Hardness_ev	4.6525
PM7_Global_Softness_ev	0.21493820526598603
PM7_Chemical_Potential_ev	-0.1265
PM7_Electronigativity_ev	0.1265
PM7_Back_Donation_Energy_ev	-1.163125
PM7_Electrophilicity_ev	0.0017197474476088124
OPENEYE_Name	(2~{S})-2-methyl-3-oxo-butanoate
SMILES	C(=O)(C)C(C(=O)[O-])C
Canonical_SMILES	C[C@H](C(=O)O)C(=O)C
InChI	1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1
InChI_3D	1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15cCCCCCO-OOHHHHHHH/rB:;s1;;s1s2s4;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;/rC:;.366,1.366,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1.2321,.866,0;1,0,0;.366,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;
Duplicates	ChEBI19680_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19680_s0_t0.sdf