CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180663 (96462)

Formula C₆H₁₀O₃

MW 130.14

InChIKey IAWVHZJZHDSEOC-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 3

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 0.24

logP 0.6862

PSA 54.37

MR 32.6678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.66685

PM7_Total_Energy_ev -1758.3733

PM7_Electronic_Energy_ev -8123.34385

PM7_Dipole_Debye 3.00387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.316

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 162.26

PM7_COSMO_Volue_cubic_ang 166.9

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 10.316

PM7_Energy_Gap_ev 10.164

PM7_Global_Hardness_ev 5.082

PM7_Global_Softness_ev 0.19677292404565133

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.2705

PM7_Electrophilicity_ev 2.6952731208185754

OPENEYE_Name 3,3-dimethyl-2-oxo-butanoic acid

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

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

InChI 1/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9/E:(1,2,3)(8,9)/F:3,4,5,1,2,6,7,9,8/E:(1,2,3)/rA:19nCCCCCCOOOHHHHHHHHHH/rB:s1;;;;s1s3s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.25,-2.1651,0;

Duplicates ChEBI180663

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180663.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	IAWVHZJZHDSEOC-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	3
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	0.24
logP	0.6862
PSA	54.37
MR	32.6678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.66685
PM7_Total_Energy_ev	-1758.3733
PM7_Electronic_Energy_ev	-8123.34385
PM7_Dipole_Debye	3.00387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.316
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	162.26
PM7_COSMO_Volue_cubic_ang	166.9
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	10.316
PM7_Energy_Gap_ev	10.164
PM7_Global_Hardness_ev	5.082
PM7_Global_Softness_ev	0.19677292404565133
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.2705
PM7_Electrophilicity_ev	2.6952731208185754
OPENEYE_Name	3,3-dimethyl-2-oxo-butanoic acid
SMILES	C(=O)(C(=O)O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)C(=O)O
InChI	1/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9/E:(1,2,3)(8,9)/F:3,4,5,1,2,6,7,9,8/E:(1,2,3)/rA:19nCCCCCCOOOHHHHHHHHHH/rB:s1;;;;s1s3s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.25,-2.1651,0;
Duplicates	ChEBI180663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180663.sdf