CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03229 (3500)

Formula C₆H₁₀O₃

MW 130.14

InChIKey BKAJNAXTPSGJCU-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 0.6862

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.20888

PM7_Total_Energy_ev -1758.27432

PM7_Electronic_Energy_ev -7831.33719

PM7_Dipole_Debye 1.34221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 169.22

PM7_COSMO_Volue_cubic_ang 165.87

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 9.724

PM7_Global_Hardness_ev 4.862

PM7_Global_Softness_ev 0.20567667626491157

PM7_Chemical_Potential_ev -5.608

PM7_Electronigativity_ev 5.608

PM7_Back_Donation_Energy_ev -1.2155

PM7_Electrophilicity_ev 3.2342311805841217

OPENEYE_Name 4-methyl-2-oxo-pentanoic acid

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

Canonical_SMILES CC(CC(=O)C(=O)O)C

InChI 1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9/E:(1,2)(8,9)/F:3,4,5,6,1,2,7,9,8/E:(1,2)/rA:19nCCCCCCOOOHHHHHHHHHH/rB:s1;;;s1;s3s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;/rC:;-.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.25,-2.1651,0;

Duplicates DB03229

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03229.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03229.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03229.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	BKAJNAXTPSGJCU-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	0.6862
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.20888
PM7_Total_Energy_ev	-1758.27432
PM7_Electronic_Energy_ev	-7831.33719
PM7_Dipole_Debye	1.34221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	169.22
PM7_COSMO_Volue_cubic_ang	165.87
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	9.724
PM7_Global_Hardness_ev	4.862
PM7_Global_Softness_ev	0.20567667626491157
PM7_Chemical_Potential_ev	-5.608
PM7_Electronigativity_ev	5.608
PM7_Back_Donation_Energy_ev	-1.2155
PM7_Electrophilicity_ev	3.2342311805841217
OPENEYE_Name	4-methyl-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CC(C)C
Canonical_SMILES	CC(CC(=O)C(=O)O)C
InChI	1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9/E:(1,2)(8,9)/F:3,4,5,6,1,2,7,9,8/E:(1,2)/rA:19nCCCCCCOOOHHHHHHHHHH/rB:s1;;;s1;s3s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;/rC:;-.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.25,-2.1651,0;
Duplicates	DB03229
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03229.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03229.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03229.sdf