CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28998_t0 (8540)

Formula C₆H₈O₃

MW 128.13

InChIKey XGNKMQBCAVIQOR-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.6063

PSA 54.37

MR 32.4538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.06375

PM7_Total_Energy_ev -1730.53534

PM7_Electronic_Energy_ev -7194.50614

PM7_Dipole_Debye 1.41308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 169.36

PM7_COSMO_Volue_cubic_ang 158.8

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 3.154675432900433

OPENEYE_Name (~{E})-2-oxohex-4-enoic acid

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)/f/h8H

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:5,1,2,6,3,4,7,8,9/E:(8,9)/F:5,1,2,6,3,4,7,9,8/rA:17nCCCCCCOOOHHHHHHHH/rB:w1;;s3;s1;s2s3;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;1.5,-2.5981,0;-1,-3.4641,0;.5,-4.3301,0;.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;.25,-4.7631,0;

Duplicates ChEBI28998_t0;ChEBI38352_t0;ChEBI38353_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28998_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28998_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28998_t0.sdf

Formula	C₆H₈O₃
MW	128.13
InChIKey	XGNKMQBCAVIQOR-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.6063
PSA	54.37
MR	32.4538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.06375
PM7_Total_Energy_ev	-1730.53534
PM7_Electronic_Energy_ev	-7194.50614
PM7_Dipole_Debye	1.41308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	169.36
PM7_COSMO_Volue_cubic_ang	158.8
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	3.154675432900433
OPENEYE_Name	(~{E})-2-oxohex-4-enoic acid
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)/f/h8H
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:5,1,2,6,3,4,7,8,9/E:(8,9)/F:5,1,2,6,3,4,7,9,8/rA:17nCCCCCCOOOHHHHHHHH/rB:w1;;s3;s1;s2s3;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;1.5,-2.5981,0;-1,-3.4641,0;.5,-4.3301,0;.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;.25,-4.7631,0;
Duplicates	ChEBI28998_t0;ChEBI38352_t0;ChEBI38353_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28998_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28998_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28998_t0.sdf