CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11812 (4819)

Formula C₅H₇O₄

MW 131.11

InChIKey DNOPJXBPONYBLB-NFAREKNNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 -0.18

logP -0.589

PSA 74.6

MR 29.3206

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.56007

PM7_Total_Energy_ev -1891.97801

PM7_Electronic_Energy_ev -8052.86864

PM7_Dipole_Debye 7.36611

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.865

PM7_LUMO_Energy_ev 4.048

PM7_COSMO_Area_square_ang 152.49

PM7_COSMO_Volue_cubic_ang 151.31

PM7_Electron_Affinity_ev -4.048

PM7_Ionization_Energy_ev 4.865

PM7_Energy_Gap_ev 8.913

PM7_Global_Hardness_ev 4.4565

PM7_Global_Softness_ev 0.22439133849433412

PM7_Chemical_Potential_ev -0.4085

PM7_Electronigativity_ev 0.4085

PM7_Back_Donation_Energy_ev -1.114125

PM7_Electrophilicity_ev 0.018722343767530573

OPENEYE_Name 3-hydroxy-3-methyl-2-oxo-butanoate

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

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

InChI 1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1/fC5H7O4/q-1

InChI_3D 1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(7,8)/F:m/E:m/rA:16nCCCCCO-OOOHHHHHHH/rB:s1;;;s1s3s4;s2;d1;d2;s5;s3;s3;s3;s4;s4;s4;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,2.1651,0;

Duplicates ChEBI11812

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11812.sdf

Formula	C₅H₇O₄
MW	131.11
InChIKey	DNOPJXBPONYBLB-NFAREKNNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	-0.18
logP	-0.589
PSA	74.6
MR	29.3206
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.56007
PM7_Total_Energy_ev	-1891.97801
PM7_Electronic_Energy_ev	-8052.86864
PM7_Dipole_Debye	7.36611
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.865
PM7_LUMO_Energy_ev	4.048
PM7_COSMO_Area_square_ang	152.49
PM7_COSMO_Volue_cubic_ang	151.31
PM7_Electron_Affinity_ev	-4.048
PM7_Ionization_Energy_ev	4.865
PM7_Energy_Gap_ev	8.913
PM7_Global_Hardness_ev	4.4565
PM7_Global_Softness_ev	0.22439133849433412
PM7_Chemical_Potential_ev	-0.4085
PM7_Electronigativity_ev	0.4085
PM7_Back_Donation_Energy_ev	-1.114125
PM7_Electrophilicity_ev	0.018722343767530573
OPENEYE_Name	3-hydroxy-3-methyl-2-oxo-butanoate
SMILES	C(=O)(C(=O)[O-])C(C)(C)O
Canonical_SMILES	OC(=O)C(=O)C(O)(C)C
InChI	1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1/fC5H7O4/q-1
InChI_3D	1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(7,8)/F:m/E:m/rA:16nCCCCCO-OOOHHHHHHH/rB:s1;;;s1s3s4;s2;d1;d2;s5;s3;s3;s3;s4;s4;s4;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,2.1651,0;
Duplicates	ChEBI11812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11812.sdf