CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180337 (96206)

Formula C₈H₁₄O₃

MW 158.2

InChIKey OHGVWVVPDOAZSH-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 3

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 0.48

logP 1.6105

PSA 54.37

MR 42.5418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.10023

PM7_Total_Energy_ev -2058.67705

PM7_Electronic_Energy_ev -10107.58263

PM7_Dipole_Debye 4.70664

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 212.22

PM7_COSMO_Volue_cubic_ang 208.39

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 10.845

PM7_Global_Hardness_ev 5.4225

PM7_Global_Softness_ev 0.18441678192715538

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.355625

PM7_Electrophilicity_ev 2.0843955970493315

OPENEYE_Name 5-oxooctanoic acid

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

Canonical_SMILES CCCC(=O)CCCC(=O)O

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

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

AuxInfo 1/1/N:3,7,8,4,5,6,1,2,9,10,11/E:(10,11)/F:3,7,8,4,5,6,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s4;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-2,3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;

Duplicates ChEBI180337

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180337.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180337.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180337.sdf

Formula	C₈H₁₄O₃
MW	158.2
InChIKey	OHGVWVVPDOAZSH-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	3
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	0.48
logP	1.6105
PSA	54.37
MR	42.5418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.10023
PM7_Total_Energy_ev	-2058.67705
PM7_Electronic_Energy_ev	-10107.58263
PM7_Dipole_Debye	4.70664
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	212.22
PM7_COSMO_Volue_cubic_ang	208.39
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	10.845
PM7_Global_Hardness_ev	5.4225
PM7_Global_Softness_ev	0.18441678192715538
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.355625
PM7_Electrophilicity_ev	2.0843955970493315
OPENEYE_Name	5-oxooctanoic acid
SMILES	C(=O)(CCC)CCCC(=O)O
Canonical_SMILES	CCCC(=O)CCCC(=O)O
InChI	1/C8H14O3/c1-2-4-7(9)5-3-6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H14O3/c1-2-4-7(9)5-3-6-8(10)11/h2-6H2,1H3,(H,10,11)
AuxInfo	1/1/N:3,7,8,4,5,6,1,2,9,10,11/E:(10,11)/F:3,7,8,4,5,6,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s4;s5s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-2,3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,-1.7321,0;-1,1.7321,0;1,0,0;-1.5,4.3301,0;-3,3.4641,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.25,3.8971,0;
Duplicates	ChEBI180337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180337.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180337.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180337.sdf