CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179520 (95497)

Formula C₉H₁₆O₃

MW 172.22

InChIKey OCTWQXZMIOXBML-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 4

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 0.91

logP 1.8565

PSA 54.37

MR 47.3488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.30968

PM7_Total_Energy_ev -2208.68221

PM7_Electronic_Energy_ev -11576.24919

PM7_Dipole_Debye 1.64411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.008

PM7_LUMO_Energy_ev 0.705

PM7_COSMO_Area_square_ang 229.05

PM7_COSMO_Volue_cubic_ang 231.42

PM7_Electron_Affinity_ev -0.705

PM7_Ionization_Energy_ev 10.008

PM7_Energy_Gap_ev 10.713

PM7_Global_Hardness_ev 5.3565

PM7_Global_Softness_ev 0.18668906935498927

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.339125

PM7_Electrophilicity_ev 2.019644567348082

OPENEYE_Name 7-methyl-6-oxo-octanoic acid

SMILES C(=O)(CCCCC(=O)O)C(C)C

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

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

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

AuxInfo 1/1/N:3,4,7,8,5,6,9,1,2,10,11,12/E:(1,2)(11,12)/F:3,4,7,8,5,6,9,1,2,10,12,11/E:(1,2)/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-2.5,-4.3301,0;.366,1.366,0;-1.366,.366,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.75,1.299,0;-2.25,-5.6292,0;

Duplicates ChEBI179520

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179520.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	OCTWQXZMIOXBML-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	4
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	0.91
logP	1.8565
PSA	54.37
MR	47.3488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.30968
PM7_Total_Energy_ev	-2208.68221
PM7_Electronic_Energy_ev	-11576.24919
PM7_Dipole_Debye	1.64411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.008
PM7_LUMO_Energy_ev	0.705
PM7_COSMO_Area_square_ang	229.05
PM7_COSMO_Volue_cubic_ang	231.42
PM7_Electron_Affinity_ev	-0.705
PM7_Ionization_Energy_ev	10.008
PM7_Energy_Gap_ev	10.713
PM7_Global_Hardness_ev	5.3565
PM7_Global_Softness_ev	0.18668906935498927
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.339125
PM7_Electrophilicity_ev	2.019644567348082
OPENEYE_Name	7-methyl-6-oxo-octanoic acid
SMILES	C(=O)(CCCCC(=O)O)C(C)C
Canonical_SMILES	OC(=O)CCCCC(=O)C(C)C
InChI	1/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:3,4,7,8,5,6,9,1,2,10,11,12/E:(1,2)(11,12)/F:3,4,7,8,5,6,9,1,2,10,12,11/E:(1,2)/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;s1s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-2.5,-4.3301,0;.366,1.366,0;-1.366,.366,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.75,1.299,0;-2.25,-5.6292,0;
Duplicates	ChEBI179520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179520.sdf