CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI982_s0 (234)

Formula C₆H₁₀O₄

MW 146.14

InChIKey VUQLHQFKACOHNZ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP -0.1989

PSA 74.6

MR 34.1276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.79006

PM7_Total_Energy_ev -2053.60662

PM7_Electronic_Energy_ev -9840.1799

PM7_Dipole_Debye 0.82866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.406

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 171.21

PM7_COSMO_Volue_cubic_ang 177.6

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 10.406

PM7_Energy_Gap_ev 10.363

PM7_Global_Hardness_ev 5.1815

PM7_Global_Softness_ev 0.1929943066679533

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.295375

PM7_Electrophilicity_ev 2.6339284232365143

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

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)/f/h8H

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:4,3,5,1,2,6,7,8,9,10/E:(8,9)/F:4,3,5,1,2,6,7,9,8,10/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;s1;;s4;s1s2s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s9;s10;/rC:;.366,1.366,0;-.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,2.366,0;1.2321,.866,0;-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;1.6651,1.116,0;-1.799,.616,0;

Duplicates ChEBI982_s0;ChEBI27681

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI982_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI982_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI982_s0.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	VUQLHQFKACOHNZ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	-0.1989
PSA	74.6
MR	34.1276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.79006
PM7_Total_Energy_ev	-2053.60662
PM7_Electronic_Energy_ev	-9840.1799
PM7_Dipole_Debye	0.82866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.406
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	171.21
PM7_COSMO_Volue_cubic_ang	177.6
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	10.406
PM7_Energy_Gap_ev	10.363
PM7_Global_Hardness_ev	5.1815
PM7_Global_Softness_ev	0.1929943066679533
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.295375
PM7_Electrophilicity_ev	2.6339284232365143
OPENEYE_Name	(2~{S})-2-ethyl-2-hydroxy-3-oxo-butanoic acid
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)/f/h8H
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:4,3,5,1,2,6,7,8,9,10/E:(8,9)/F:4,3,5,1,2,6,7,9,8,10/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;s1;;s4;s1s2s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s5;s9;s10;/rC:;.366,1.366,0;-.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,2.366,0;1.2321,.866,0;-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;1.6651,1.116,0;-1.799,.616,0;
Duplicates	ChEBI982_s0;ChEBI27681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI982_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI982_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI982_s0.sdf