CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179958 (95877)

Formula C₈H₁₆O₂

MW 144.21

InChIKey YTTWDTVYXAEAJA-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

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 2.16

logP 2.2874

PSA 37.3

MR 42.0818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.93049

PM7_Total_Energy_ev -1790.57186

PM7_Electronic_Energy_ev -9682.73291

PM7_Dipole_Debye 2.12955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.778

PM7_LUMO_Energy_ev 0.925

PM7_COSMO_Area_square_ang 197.2

PM7_COSMO_Volue_cubic_ang 204.85

PM7_Electron_Affinity_ev -0.925

PM7_Ionization_Energy_ev 10.778

PM7_Energy_Gap_ev 11.703

PM7_Global_Hardness_ev 5.8515

PM7_Global_Softness_ev 0.1708963513628984

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.462875

PM7_Electrophilicity_ev 2.07386159531744

OPENEYE_Name 2,2-dimethylhexanoic acid

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

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

InChI 1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10/E:(2,3)(9,10)/F:2,3,4,5,6,7,1,8,10,9/E:(2,3)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s3s4s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2.5,-4.3301,0;.366,-1.366,0;-1.366,-.366,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;

Duplicates ChEBI179958

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179958.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179958.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179958.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	YTTWDTVYXAEAJA-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
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	2.16
logP	2.2874
PSA	37.3
MR	42.0818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.93049
PM7_Total_Energy_ev	-1790.57186
PM7_Electronic_Energy_ev	-9682.73291
PM7_Dipole_Debye	2.12955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.778
PM7_LUMO_Energy_ev	0.925
PM7_COSMO_Area_square_ang	197.2
PM7_COSMO_Volue_cubic_ang	204.85
PM7_Electron_Affinity_ev	-0.925
PM7_Ionization_Energy_ev	10.778
PM7_Energy_Gap_ev	11.703
PM7_Global_Hardness_ev	5.8515
PM7_Global_Softness_ev	0.1708963513628984
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.462875
PM7_Electrophilicity_ev	2.07386159531744
OPENEYE_Name	2,2-dimethylhexanoic acid
SMILES	C(=O)(C(C)(C)CCCC)O
Canonical_SMILES	CCCCC(C(=O)O)(C)C
InChI	1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10/E:(2,3)(9,10)/F:2,3,4,5,6,7,1,8,10,9/E:(2,3)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s3s4s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s10;/rC:;-2.5,-4.3301,0;.366,-1.366,0;-1.366,-.366,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	ChEBI179958
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179958.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179958.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179958.sdf