CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19751_t0 (7164)

Formula C₆H₇O₃

MW 127.12

InChIKey XGNKMQBCAVIQOR-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 0.51

logP 0.6063

PSA 54.37

MR 32.4538

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.19331

PM7_Total_Energy_ev -1718.82052

PM7_Electronic_Energy_ev -6962.52657

PM7_Dipole_Debye 11.88272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.583

PM7_LUMO_Energy_ev 3.9

PM7_COSMO_Area_square_ang 167.1

PM7_COSMO_Volue_cubic_ang 156.67

PM7_Electron_Affinity_ev -3.9

PM7_Ionization_Energy_ev 4.583

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -0.3415

PM7_Electronigativity_ev 0.3415

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 0.013747760226335023

OPENEYE_Name (~{E})-2-oxohex-4-enoate

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

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

InChI 1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/fC6H7O3/q-1

InChI_3D 1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+

AuxInfo 1/1/N:5,1,2,6,3,4,8,7,9/E:(8,9)/F:m/E:m/rA:16nCCCCCCO-OOHHHHHHH/rB:w1;;s3;s1;s2s3;s4;d3;d4;s1;s2;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1.5,-2.5981,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;

Duplicates ChEBI19751_t0;ChEBI38351_t0;ChEBI38354_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19751_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19751_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19751_t0.sdf

Formula	C₆H₇O₃
MW	127.12
InChIKey	XGNKMQBCAVIQOR-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	0.51
logP	0.6063
PSA	54.37
MR	32.4538
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.19331
PM7_Total_Energy_ev	-1718.82052
PM7_Electronic_Energy_ev	-6962.52657
PM7_Dipole_Debye	11.88272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.583
PM7_LUMO_Energy_ev	3.9
PM7_COSMO_Area_square_ang	167.1
PM7_COSMO_Volue_cubic_ang	156.67
PM7_Electron_Affinity_ev	-3.9
PM7_Ionization_Energy_ev	4.583
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-0.3415
PM7_Electronigativity_ev	0.3415
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	0.013747760226335023
OPENEYE_Name	(~{E})-2-oxohex-4-enoate
SMILES	C(=CCC(=O)C(=O)[O-])C
Canonical_SMILES	C/C=C/CC(=O)C(=O)O
InChI	1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/fC6H7O3/q-1
InChI_3D	1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+
AuxInfo	1/1/N:5,1,2,6,3,4,8,7,9/E:(8,9)/F:m/E:m/rA:16nCCCCCCO-OOHHHHHHH/rB:w1;;s3;s1;s2s3;s4;d3;d4;s1;s2;s5;s5;s5;s6;s6;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1.5,-2.5981,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;
Duplicates	ChEBI19751_t0;ChEBI38351_t0;ChEBI38354_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19751_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19751_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19751_t0.sdf