CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1142_t1 (277)

Formula C₆H₇O₃

MW 127.12

InChIKey SKGFXOFUJGUPDM-VGOUDFOHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

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 0.78

logP 0.6063

PSA 54.37

MR 32.4538

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.72683

PM7_Total_Energy_ev -1718.71245

PM7_Electronic_Energy_ev -7011.11676

PM7_Dipole_Debye 11.94578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.515

PM7_LUMO_Energy_ev 3.532

PM7_COSMO_Area_square_ang 164.52

PM7_COSMO_Volue_cubic_ang 155.63

PM7_Electron_Affinity_ev -3.532

PM7_Ionization_Energy_ev 4.515

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -0.4915

PM7_Electronigativity_ev 0.4915

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 0.03002016279358767

OPENEYE_Name (~{E})-2-oxohex-3-enoate

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

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

InChI 1/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1/fC6H7O3/q-1

InChI_3D 1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/b4-3+

AuxInfo 1/1/N:6,3,1,2,4,5,8,7,9/E:(8,9)/F:m/E:m/rA:16nCCCCCCOOO-HHHHHHH/rB:w1;s1;s2;s4;s3;d5;d4;s5;s1;s2;s3;s3;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1,1.7321,0;-1.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates ChEBI1142_t1;ChEBI19751_t1;ChEBI28998_t1;ChEBI38351_t1;ChEBI38352_t1;ChEBI38353_t1;ChEBI38354_t1;ChEBI63693_t1;ChEBI63735_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t1.sdf

Formula	C₆H₇O₃
MW	127.12
InChIKey	SKGFXOFUJGUPDM-VGOUDFOHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
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	0.78
logP	0.6063
PSA	54.37
MR	32.4538
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.72683
PM7_Total_Energy_ev	-1718.71245
PM7_Electronic_Energy_ev	-7011.11676
PM7_Dipole_Debye	11.94578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.515
PM7_LUMO_Energy_ev	3.532
PM7_COSMO_Area_square_ang	164.52
PM7_COSMO_Volue_cubic_ang	155.63
PM7_Electron_Affinity_ev	-3.532
PM7_Ionization_Energy_ev	4.515
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-0.4915
PM7_Electronigativity_ev	0.4915
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	0.03002016279358767
OPENEYE_Name	(~{E})-2-oxohex-3-enoate
SMILES	C(=CC(=O)C(=O)[O-])CC
Canonical_SMILES	CC/C=C/C(=O)C(=O)O
InChI	1/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1/fC6H7O3/q-1
InChI_3D	1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/b4-3+
AuxInfo	1/1/N:6,3,1,2,4,5,8,7,9/E:(8,9)/F:m/E:m/rA:16nCCCCCCOOO-HHHHHHH/rB:w1;s1;s2;s4;s3;d5;d4;s5;s1;s2;s3;s3;s6;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-1,1.7321,0;-1.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	ChEBI1142_t1;ChEBI19751_t1;ChEBI28998_t1;ChEBI38351_t1;ChEBI38352_t1;ChEBI38353_t1;ChEBI38354_t1;ChEBI63693_t1;ChEBI63735_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1142_t1.sdf