CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16558_t1 (5725)

Formula C₆H₇O₄

MW 143.12

InChIKey HEDVXZLWYOIGSJ-NALBZKNLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 0.492

PSA 74.6

MR 34.0256

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.41261

PM7_Total_Energy_ev -2015.3525

PM7_Electronic_Energy_ev -8629.85747

PM7_Dipole_Debye 6.35484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.658

PM7_LUMO_Energy_ev 3.419

PM7_COSMO_Area_square_ang 170

PM7_COSMO_Volue_cubic_ang 163.28

PM7_Electron_Affinity_ev -3.419

PM7_Ionization_Energy_ev 5.658

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -1.1195

PM7_Electronigativity_ev 1.1195

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 0.13807207777900188

OPENEYE_Name (~{Z})-3-hydroxy-5-oxo-hex-3-enoate

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

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

InChI 1/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2,8H,3H2,1H3,(H,9,10)/p-1/fC6H7O4/q-1

InChI_3D 1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2,8H,3H2,1H3,(H,9,10)/b5-2-

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9,10/E:(9,10)/F:m/E:m/rA:17nCCCCCCOOOO-HHHHHHH/rB:;;s1;s1w2;s2s3;d1;s2;d3;s3;s4;s4;s4;s5;s6;s6;s8;/rC:;0,1.7321,0;-1,3.4641,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;1,0,0;1,1.7321,0;-.5,4.3301,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1,.866,0;-.933,2.3481,0;-.067,2.8481,0;1.25,2.1651,0;

Duplicates ChEBI16558_t1;ChEBI57814_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t1.sdf

Formula	C₆H₇O₄
MW	143.12
InChIKey	HEDVXZLWYOIGSJ-NALBZKNLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	0.492
PSA	74.6
MR	34.0256
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.41261
PM7_Total_Energy_ev	-2015.3525
PM7_Electronic_Energy_ev	-8629.85747
PM7_Dipole_Debye	6.35484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.658
PM7_LUMO_Energy_ev	3.419
PM7_COSMO_Area_square_ang	170
PM7_COSMO_Volue_cubic_ang	163.28
PM7_Electron_Affinity_ev	-3.419
PM7_Ionization_Energy_ev	5.658
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-1.1195
PM7_Electronigativity_ev	1.1195
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	0.13807207777900188
OPENEYE_Name	(~{Z})-3-hydroxy-5-oxo-hex-3-enoate
SMILES	C(=O)(C)C=C(CC(=O)[O-])O
Canonical_SMILES	OC(=O)C/C(=C/C(=O)C)/O
InChI	1/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2,8H,3H2,1H3,(H,9,10)/p-1/fC6H7O4/q-1
InChI_3D	1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2,8H,3H2,1H3,(H,9,10)/b5-2-
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9,10/E:(9,10)/F:m/E:m/rA:17nCCCCCCOOOO-HHHHHHH/rB:;;s1;s1w2;s2s3;d1;s2;d3;s3;s4;s4;s4;s5;s6;s6;s8;/rC:;0,1.7321,0;-1,3.4641,0;-.5,-.866,0;-.5,.866,0;-.5,2.5981,0;1,0,0;1,1.7321,0;-.5,4.3301,0;-2,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1,.866,0;-.933,2.3481,0;-.067,2.8481,0;1.25,2.1651,0;
Duplicates	ChEBI16558_t1;ChEBI57814_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16558_t1.sdf