CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44680_t0 (13419)

Formula C₈H₁₄O₃

MW 158.2

InChIKey FWNRRWJFOZIGQZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 7

Unbranched_Chain 5

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 1.23

logP 1.6105

PSA 54.37

MR 42.5418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.96535

PM7_Total_Energy_ev -2058.62046

PM7_Electronic_Energy_ev -10253.50245

PM7_Dipole_Debye 3.12263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 211.37

PM7_COSMO_Volue_cubic_ang 208.38

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 10.776

PM7_Global_Hardness_ev 5.388

PM7_Global_Softness_ev 0.1855976243504083

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.347

PM7_Electrophilicity_ev 2.4099123979213064

OPENEYE_Name 3-oxooctanoic acid

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

Canonical_SMILES CCCCCC(=O)CC(=O)O

InChI 1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)

AuxInfo 1/1/N:3,6,8,7,5,4,1,2,9,10,11/E:(10,11)/F:3,6,8,7,5,4,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-1,-1.7321,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-.75,-3.0311,0;

Duplicates ChEBI44680_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t0.sdf

Formula	C₈H₁₄O₃
MW	158.2
InChIKey	FWNRRWJFOZIGQZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	7
Unbranched_Chain	5
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	1.23
logP	1.6105
PSA	54.37
MR	42.5418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.96535
PM7_Total_Energy_ev	-2058.62046
PM7_Electronic_Energy_ev	-10253.50245
PM7_Dipole_Debye	3.12263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	211.37
PM7_COSMO_Volue_cubic_ang	208.38
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	10.776
PM7_Global_Hardness_ev	5.388
PM7_Global_Softness_ev	0.1855976243504083
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.347
PM7_Electrophilicity_ev	2.4099123979213064
OPENEYE_Name	3-oxooctanoic acid
SMILES	C(=O)(CC(=O)O)CCCCC
Canonical_SMILES	CCCCCC(=O)CC(=O)O
InChI	1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)
AuxInfo	1/1/N:3,6,8,7,5,4,1,2,9,10,11/E:(10,11)/F:3,6,8,7,5,4,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-1,-1.7321,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-.75,-3.0311,0;
Duplicates	ChEBI44680_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44680_t0.sdf