CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49256 (14207)

Formula C₆H₉O₄

MW 145.13

InChIKey VUQLHQFKACOHNZ-UEMKZCMGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP -0.1989

PSA 74.6

MR 34.1276

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.76617

PM7_Total_Energy_ev -2042.19561

PM7_Electronic_Energy_ev -9591.10426

PM7_Dipole_Debye 6.35008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.094

PM7_LUMO_Energy_ev 4.371

PM7_COSMO_Area_square_ang 166.58

PM7_COSMO_Volue_cubic_ang 172.36

PM7_Electron_Affinity_ev -4.371

PM7_Ionization_Energy_ev 5.094

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -0.3615

PM7_Electronigativity_ev 0.3615

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 0.01380689381933439

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

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

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

InChI 1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O4/q-1

InChI_3D 1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCCO-OOOHHHHHHHHH/rB:;s1;;s4;s1s2s5;s2;d1;d2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s10;/rC:;.366,1.366,0;-.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1.2321,.866,0;1,0,0;.366,2.366,0;-1.366,.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.567,1.9821,0;-1.433,1.4821,0;-1.799,.616,0;

Duplicates ChEBI49256

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49256.sdf

Formula	C₆H₉O₄
MW	145.13
InChIKey	VUQLHQFKACOHNZ-UEMKZCMGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	-0.1989
PSA	74.6
MR	34.1276
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.76617
PM7_Total_Energy_ev	-2042.19561
PM7_Electronic_Energy_ev	-9591.10426
PM7_Dipole_Debye	6.35008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.094
PM7_LUMO_Energy_ev	4.371
PM7_COSMO_Area_square_ang	166.58
PM7_COSMO_Volue_cubic_ang	172.36
PM7_Electron_Affinity_ev	-4.371
PM7_Ionization_Energy_ev	5.094
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-0.3615
PM7_Electronigativity_ev	0.3615
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	0.01380689381933439
OPENEYE_Name	(2~{S})-2-ethyl-2-hydroxy-3-oxo-butanoate
SMILES	C(=O)(C)C(C(=O)[O-])(CC)O
Canonical_SMILES	CC[C@@](C(=O)O)(C(=O)C)O
InChI	1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O4/q-1
InChI_3D	1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,8,7,9,10/E:(8,9)/F:m/E:m/rA:19cCCCCCCO-OOOHHHHHHHHH/rB:;s1;;s4;s1s2s5;s2;d1;d2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s10;/rC:;.366,1.366,0;-.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1.2321,.866,0;1,0,0;.366,2.366,0;-1.366,.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.567,1.9821,0;-1.433,1.4821,0;-1.799,.616,0;
Duplicates	ChEBI49256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49256.sdf