CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17667 (6534)

Formula C₅H₈O₄

MW 132.12

InChIKey DNOPJXBPONYBLB-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP -0.589

PSA 74.6

MR 29.3206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.2694

PM7_Total_Energy_ev -1903.62511

PM7_Electronic_Energy_ev -8295.16782

PM7_Dipole_Debye 1.64958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.608

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 155.27

PM7_COSMO_Volue_cubic_ang 154.8

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 10.608

PM7_Energy_Gap_ev 9.643

PM7_Global_Hardness_ev 4.8215

PM7_Global_Softness_ev 0.20740433475059628

PM7_Chemical_Potential_ev -5.7865

PM7_Electronigativity_ev 5.7865

PM7_Back_Donation_Energy_ev -1.205375

PM7_Electrophilicity_ev 3.472320050814062

OPENEYE_Name 3-hydroxy-3-methyl-2-oxo-butanoic acid

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)/f/h7H

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

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(1,2)(7,8)/F:3,4,1,2,5,6,8,7,9/E:(1,2)/rA:17nCCCCCOOOOHHHHHHHH/rB:s1;;;s1s3s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s4;s8;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-.75,2.1651,0;

Duplicates ChEBI17667

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17667.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	DNOPJXBPONYBLB-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	-0.589
PSA	74.6
MR	29.3206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.2694
PM7_Total_Energy_ev	-1903.62511
PM7_Electronic_Energy_ev	-8295.16782
PM7_Dipole_Debye	1.64958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.608
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	155.27
PM7_COSMO_Volue_cubic_ang	154.8
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	10.608
PM7_Energy_Gap_ev	9.643
PM7_Global_Hardness_ev	4.8215
PM7_Global_Softness_ev	0.20740433475059628
PM7_Chemical_Potential_ev	-5.7865
PM7_Electronigativity_ev	5.7865
PM7_Back_Donation_Energy_ev	-1.205375
PM7_Electrophilicity_ev	3.472320050814062
OPENEYE_Name	3-hydroxy-3-methyl-2-oxo-butanoic acid
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)/f/h7H
InChI_3D	1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(1,2)(7,8)/F:3,4,1,2,5,6,8,7,9/E:(1,2)/rA:17nCCCCCOOOOHHHHHHHH/rB:s1;;;s1s3s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s4;s8;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-.75,2.1651,0;
Duplicates	ChEBI17667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17667.sdf