CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16654 (5793)

Formula C₆H₁₀O₄

MW 146.14

InChIKey HVMPYIKTQSOMHA-BGGKNDAXNA-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 -0.53

logP -0.343

PSA 74.6

MR 33.8296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.03377

PM7_Total_Energy_ev -2053.47442

PM7_Electronic_Energy_ev -9780.62649

PM7_Dipole_Debye 2.31456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev 0.051

PM7_COSMO_Area_square_ang 168.08

PM7_COSMO_Volue_cubic_ang 175.53

PM7_Electron_Affinity_ev -0.051

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 10.219

PM7_Global_Hardness_ev 5.1095

PM7_Global_Softness_ev 0.1957138663274293

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.277375

PM7_Electrophilicity_ev 2.504004525883159

OPENEYE_Name (2~{R})-2-hydroxy-3,3-dimethyl-4-oxo-butanoic acid

SMILES C(=O)C(C)(C)C(C(=O)O)O

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

InChI 1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,1,5,2,6,7,10,8,9/E:(1,2)(9,10)/F:3,4,1,5,2,6,7,10,9,8/E:(1,2)/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;;;s2;s1s3s4s5;d1;d2;s2;s5;s1;s3;s3;s3;s4;s4;s4;s5;s9;s10;/rC:;-1.5,-2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.866,-1.2321,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.567,-1.9821,0;-1.25,-3.8971,0;-2.299,-1.4821,0;

Duplicates ChEBI16654

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16654.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	HVMPYIKTQSOMHA-BGGKNDAXNA-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	-0.53
logP	-0.343
PSA	74.6
MR	33.8296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.03377
PM7_Total_Energy_ev	-2053.47442
PM7_Electronic_Energy_ev	-9780.62649
PM7_Dipole_Debye	2.31456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	0.051
PM7_COSMO_Area_square_ang	168.08
PM7_COSMO_Volue_cubic_ang	175.53
PM7_Electron_Affinity_ev	-0.051
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	10.219
PM7_Global_Hardness_ev	5.1095
PM7_Global_Softness_ev	0.1957138663274293
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.277375
PM7_Electrophilicity_ev	2.504004525883159
OPENEYE_Name	(2~{R})-2-hydroxy-3,3-dimethyl-4-oxo-butanoic acid
SMILES	C(=O)C(C)(C)C(C(=O)O)O
Canonical_SMILES	O=CC([C@H](C(=O)O)O)(C)C
InChI	1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,1,5,2,6,7,10,8,9/E:(1,2)(9,10)/F:3,4,1,5,2,6,7,10,9,8/E:(1,2)/rA:20cCCCCCCOOOOHHHHHHHHHH/rB:;;;s2;s1s3s4s5;d1;d2;s2;s5;s1;s3;s3;s3;s4;s4;s4;s5;s9;s10;/rC:;-1.5,-2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.866,-1.2321,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.567,-1.9821,0;-1.25,-3.8971,0;-2.299,-1.4821,0;
Duplicates	ChEBI16654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16654.sdf