CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38647 (12428)

Formula C₆H₁₂O₂

MW 116.16

InChIKey MLMQPDHYNJCQAO-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.5072

PSA 37.3

MR 32.4678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.33286

PM7_Total_Energy_ev -1490.72931

PM7_Electronic_Energy_ev -6979.83233

PM7_Dipole_Debye 1.82674

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.933

PM7_LUMO_Energy_ev 0.911

PM7_COSMO_Area_square_ang 158.8

PM7_COSMO_Volue_cubic_ang 161.02

PM7_Electron_Affinity_ev -0.911

PM7_Ionization_Energy_ev 10.933

PM7_Energy_Gap_ev 11.844

PM7_Global_Hardness_ev 5.922

PM7_Global_Softness_ev 0.16886187098953057

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.4805

PM7_Electrophilicity_ev 2.120071006416751

OPENEYE_Name 3,3-dimethylbutanoic acid

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

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

InChI 1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(1,2,3)(7,8)/F:2,3,4,5,1,6,8,7/E:(1,2,3)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates ChEBI38647

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38647.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	MLMQPDHYNJCQAO-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.5072
PSA	37.3
MR	32.4678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.33286
PM7_Total_Energy_ev	-1490.72931
PM7_Electronic_Energy_ev	-6979.83233
PM7_Dipole_Debye	1.82674
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.933
PM7_LUMO_Energy_ev	0.911
PM7_COSMO_Area_square_ang	158.8
PM7_COSMO_Volue_cubic_ang	161.02
PM7_Electron_Affinity_ev	-0.911
PM7_Ionization_Energy_ev	10.933
PM7_Energy_Gap_ev	11.844
PM7_Global_Hardness_ev	5.922
PM7_Global_Softness_ev	0.16886187098953057
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.4805
PM7_Electrophilicity_ev	2.120071006416751
OPENEYE_Name	3,3-dimethylbutanoic acid
SMILES	C(=O)(CC(C)(C)C)O
Canonical_SMILES	OC(=O)CC(C)(C)C
InChI	1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(1,2,3)(7,8)/F:2,3,4,5,1,6,8,7/E:(1,2,3)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s8;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	ChEBI38647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38647.sdf