CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179518 (95494)

Formula C₉H₁₆O₃

MW 172.22

InChIKey MANRVFOEUWHBMD-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

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 0.74

logP 1.8565

PSA 54.37

MR 47.3488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.56503

PM7_Total_Energy_ev -2208.69303

PM7_Electronic_Energy_ev -11617.19718

PM7_Dipole_Debye 1.60441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev 0.548

PM7_COSMO_Area_square_ang 227.87

PM7_COSMO_Volue_cubic_ang 230.77

PM7_Electron_Affinity_ev -0.548

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 10.86

PM7_Global_Hardness_ev 5.43

PM7_Global_Softness_ev 0.1841620626151013

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.3575

PM7_Electrophilicity_ev 2.1946523020257827

OPENEYE_Name 7-methyl-4-oxo-octanoic acid

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

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

InChI 1/C9H16O3/c1-7(2)3-4-8(10)5-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H16O3/c1-7(2)3-4-8(10)5-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:3,4,8,6,5,7,9,1,2,10,11,12/E:(1,2)(11,12)/F:3,4,8,6,5,7,9,1,2,10,12,11/E:(1,2)/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s6;s3s4s8;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-1.5,-2.5981,0;-.634,3.0981,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.25,-3.8971,0;

Duplicates ChEBI179518

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179518.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179518.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179518.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	MANRVFOEUWHBMD-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
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	0.74
logP	1.8565
PSA	54.37
MR	47.3488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.56503
PM7_Total_Energy_ev	-2208.69303
PM7_Electronic_Energy_ev	-11617.19718
PM7_Dipole_Debye	1.60441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	0.548
PM7_COSMO_Area_square_ang	227.87
PM7_COSMO_Volue_cubic_ang	230.77
PM7_Electron_Affinity_ev	-0.548
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	10.86
PM7_Global_Hardness_ev	5.43
PM7_Global_Softness_ev	0.1841620626151013
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.3575
PM7_Electrophilicity_ev	2.1946523020257827
OPENEYE_Name	7-methyl-4-oxo-octanoic acid
SMILES	C(=O)(CCC(=O)O)CCC(C)C
Canonical_SMILES	CC(CCC(=O)CCC(=O)O)C
InChI	1/C9H16O3/c1-7(2)3-4-8(10)5-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H16O3/c1-7(2)3-4-8(10)5-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:3,4,8,6,5,7,9,1,2,10,11,12/E:(1,2)(11,12)/F:3,4,8,6,5,7,9,1,2,10,12,11/E:(1,2)/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s6;s3s4s8;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-1.5,-2.5981,0;-.634,3.0981,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.384,2.6651,0;-.201,3.3481,0;-.884,3.5311,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.25,-3.8971,0;
Duplicates	ChEBI179518
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179518.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179518.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179518.sdf