CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179955 (95874)

Formula C₈H₁₆O₂

MW 144.21

InChIKey KJYXVWHRKCNYKU-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 6

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 1.99

logP 2.2874

PSA 37.3

MR 42.3418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.11237

PM7_Total_Energy_ev -1790.48858

PM7_Electronic_Energy_ev -9514.60631

PM7_Dipole_Debye 1.92966

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.045

PM7_LUMO_Energy_ev 0.866

PM7_COSMO_Area_square_ang 197.51

PM7_COSMO_Volue_cubic_ang 205.67

PM7_Electron_Affinity_ev -0.866

PM7_Ionization_Energy_ev 11.045

PM7_Energy_Gap_ev 11.911

PM7_Global_Hardness_ev 5.9555

PM7_Global_Softness_ev 0.16791201410460918

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.488875

PM7_Electrophilicity_ev 2.174713311224918

OPENEYE_Name 4-ethylhexanoic acid

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

Canonical_SMILES CCC(CCC(=O)O)CC

InChI 1/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:2,3,5,6,7,4,8,1,9,10/E:(1,2)(3,4)(9,10)/F:2,3,5,6,7,4,8,1,10,9/E:(1,2)(3,4)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s6s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-3.2321,-1.5981,0;-2.5,-4.3301,0;-.5,-.866,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-3.6651,-1.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates ChEBI179955

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179955.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	KJYXVWHRKCNYKU-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	6
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	1.99
logP	2.2874
PSA	37.3
MR	42.3418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.11237
PM7_Total_Energy_ev	-1790.48858
PM7_Electronic_Energy_ev	-9514.60631
PM7_Dipole_Debye	1.92966
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.045
PM7_LUMO_Energy_ev	0.866
PM7_COSMO_Area_square_ang	197.51
PM7_COSMO_Volue_cubic_ang	205.67
PM7_Electron_Affinity_ev	-0.866
PM7_Ionization_Energy_ev	11.045
PM7_Energy_Gap_ev	11.911
PM7_Global_Hardness_ev	5.9555
PM7_Global_Softness_ev	0.16791201410460918
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.488875
PM7_Electrophilicity_ev	2.174713311224918
OPENEYE_Name	4-ethylhexanoic acid
SMILES	C(=O)(CCC(CC)CC)O
Canonical_SMILES	CCC(CCC(=O)O)CC
InChI	1/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:2,3,5,6,7,4,8,1,9,10/E:(1,2)(3,4)(9,10)/F:2,3,5,6,7,4,8,1,10,9/E:(1,2)(3,4)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s6s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;-3.2321,-1.5981,0;-2.5,-4.3301,0;-.5,-.866,0;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-3.6651,-1.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	ChEBI179955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179955.sdf