CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180006 (95922)

Formula C₇H₁₄O₂

MW 130.19

InChIKey LHJPKLWGGMAUAN-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

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 1.66

logP 1.8973

PSA 37.3

MR 37.2748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.46903

PM7_Total_Energy_ev -1640.54488

PM7_Electronic_Energy_ev -8478.72672

PM7_Dipole_Debye 2.16767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.77

PM7_LUMO_Energy_ev 0.925

PM7_COSMO_Area_square_ang 171.48

PM7_COSMO_Volue_cubic_ang 181.34

PM7_Electron_Affinity_ev -0.925

PM7_Ionization_Energy_ev 10.77

PM7_Energy_Gap_ev 11.695

PM7_Global_Hardness_ev 5.8475

PM7_Global_Softness_ev 0.17101325352714836

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.461875

PM7_Electrophilicity_ev 2.071911607524583

OPENEYE_Name 2-ethyl-2-methyl-butanoic acid

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

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

InChI 1/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(1,2)(4,5)(8,9)/F:2,3,4,5,6,1,7,9,8/E:(1,2)(4,5)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s2;s3;s1s4s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s9;/rC:;-2.2321,.134,0;-1.5,-2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI180006

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180006.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180006.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180006.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	LHJPKLWGGMAUAN-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
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	1.66
logP	1.8973
PSA	37.3
MR	37.2748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.46903
PM7_Total_Energy_ev	-1640.54488
PM7_Electronic_Energy_ev	-8478.72672
PM7_Dipole_Debye	2.16767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.77
PM7_LUMO_Energy_ev	0.925
PM7_COSMO_Area_square_ang	171.48
PM7_COSMO_Volue_cubic_ang	181.34
PM7_Electron_Affinity_ev	-0.925
PM7_Ionization_Energy_ev	10.77
PM7_Energy_Gap_ev	11.695
PM7_Global_Hardness_ev	5.8475
PM7_Global_Softness_ev	0.17101325352714836
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.461875
PM7_Electrophilicity_ev	2.071911607524583
OPENEYE_Name	2-ethyl-2-methyl-butanoic acid
SMILES	C(=O)(C(C)(CC)CC)O
Canonical_SMILES	CCC(C(=O)O)(CC)C
InChI	1/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(1,2)(4,5)(8,9)/F:2,3,4,5,6,1,7,9,8/E:(1,2)(4,5)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s2;s3;s1s4s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s9;/rC:;-2.2321,.134,0;-1.5,-2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI180006
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180006.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180006.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180006.sdf