CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29024_t0 (8559)

Formula C₆H₁₀O₃

MW 130.14

InChIKey ZXLSKTZECNUVIS-FZOZFQFYNA-N

Entry_Date 2023-11-01

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 0.17

logP 0.6862

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.05164

PM7_Total_Energy_ev -1758.69491

PM7_Electronic_Energy_ev -7934.54693

PM7_Dipole_Debye 3.02012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.335

PM7_LUMO_Energy_ev 0.31

PM7_COSMO_Area_square_ang 166.95

PM7_COSMO_Volue_cubic_ang 166.63

PM7_Electron_Affinity_ev -0.31

PM7_Ionization_Energy_ev 10.335

PM7_Energy_Gap_ev 10.645

PM7_Global_Hardness_ev 5.3225

PM7_Global_Softness_ev 0.18788163457022075

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.330625

PM7_Electrophilicity_ev 2.360277712541099

OPENEYE_Name 4-methyl-3-oxo-pentanoic acid

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

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

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

InChI_3D 1S/C6H10O3/c1-4(2)5(7)3-6(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:;;;s1s2;s1s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;/rC:;-1,-1.7321,0;.366,1.366,0;-1.366,.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.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;-.067,-1.116,0;-.933,-.616,0;-.75,1.299,0;-.75,-3.0311,0;

Duplicates ChEBI29024_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t0.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	ZXLSKTZECNUVIS-FZOZFQFYNA-N
Entry_Date	2023-11-01
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	0.17
logP	0.6862
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.05164
PM7_Total_Energy_ev	-1758.69491
PM7_Electronic_Energy_ev	-7934.54693
PM7_Dipole_Debye	3.02012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.335
PM7_LUMO_Energy_ev	0.31
PM7_COSMO_Area_square_ang	166.95
PM7_COSMO_Volue_cubic_ang	166.63
PM7_Electron_Affinity_ev	-0.31
PM7_Ionization_Energy_ev	10.335
PM7_Energy_Gap_ev	10.645
PM7_Global_Hardness_ev	5.3225
PM7_Global_Softness_ev	0.18788163457022075
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.330625
PM7_Electrophilicity_ev	2.360277712541099
OPENEYE_Name	4-methyl-3-oxo-pentanoic acid
SMILES	C(=O)(CC(=O)O)C(C)C
Canonical_SMILES	CC(C(=O)CC(=O)O)C
InChI	1/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c1-4(2)5(7)3-6(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:;;;s1s2;s1s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s9;/rC:;-1,-1.7321,0;.366,1.366,0;-1.366,.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2,-1.7321,0;-.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;-.067,-1.116,0;-.933,-.616,0;-.75,1.299,0;-.75,-3.0311,0;
Duplicates	ChEBI29024_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29024_t0.sdf