CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11561 (4809)

Formula C₆H₉O₄

MW 145.13

InChIKey PKVVTUWHANFMQC-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 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 -0.11

logP -0.3414

PSA 74.6

MR 33.8296

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.42818

PM7_Total_Energy_ev -2041.84551

PM7_Electronic_Energy_ev -9586.93092

PM7_Dipole_Debye 8.43944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.912

PM7_LUMO_Energy_ev 4.22

PM7_COSMO_Area_square_ang 164.39

PM7_COSMO_Volue_cubic_ang 170.48

PM7_Electron_Affinity_ev -4.22

PM7_Ionization_Energy_ev 4.912

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -0.346

PM7_Electronigativity_ev 0.346

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 0.013109505037231713

OPENEYE_Name 4-hydroxy-3,3-dimethyl-2-oxo-butanoate

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

Canonical_SMILES OCC(C(=O)C(=O)O)(C)C

InChI 1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1/fC6H9O4/q-1

InChI_3D 1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,6,10,8,7,9/E:(1,2)(9,10)/F:m/E:m/rA:19nCCCCCCO-OOOHHHHHHHHH/rB:s1;;;;s1s3s4s5;s2;d1;d2;s5;s3;s3;s3;s4;s4;s4;s5;s5;s10;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,2.5981,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,3.0311,0;

Duplicates ChEBI11561

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11561.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11561.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11561.sdf

Formula	C₆H₉O₄
MW	145.13
InChIKey	PKVVTUWHANFMQC-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	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	-0.11
logP	-0.3414
PSA	74.6
MR	33.8296
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.42818
PM7_Total_Energy_ev	-2041.84551
PM7_Electronic_Energy_ev	-9586.93092
PM7_Dipole_Debye	8.43944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.912
PM7_LUMO_Energy_ev	4.22
PM7_COSMO_Area_square_ang	164.39
PM7_COSMO_Volue_cubic_ang	170.48
PM7_Electron_Affinity_ev	-4.22
PM7_Ionization_Energy_ev	4.912
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-0.346
PM7_Electronigativity_ev	0.346
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	0.013109505037231713
OPENEYE_Name	4-hydroxy-3,3-dimethyl-2-oxo-butanoate
SMILES	C(=O)(C(=O)[O-])C(C)(C)CO
Canonical_SMILES	OCC(C(=O)C(=O)O)(C)C
InChI	1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1/fC6H9O4/q-1
InChI_3D	1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,6,10,8,7,9/E:(1,2)(9,10)/F:m/E:m/rA:19nCCCCCCO-OOOHHHHHHHHH/rB:s1;;;;s1s3s4s5;s2;d1;d2;s5;s3;s3;s3;s4;s4;s4;s5;s5;s10;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,2.5981,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,3.0311,0;
Duplicates	ChEBI11561
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11561.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11561.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11561.sdf