CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180338 (96207)

Formula C₈H₁₄O₃

MW 158.2

InChIKey RITBMTJPNSJVHF-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 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 0.48

logP 1.6105

PSA 54.37

MR 42.5418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.2016

PM7_Total_Energy_ev -2058.72437

PM7_Electronic_Energy_ev -10130.76122

PM7_Dipole_Debye 1.59111

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.333

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 211.7

PM7_COSMO_Volue_cubic_ang 208.05

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 10.333

PM7_Energy_Gap_ev 10.865

PM7_Global_Hardness_ev 5.4325

PM7_Global_Softness_ev 0.18407731247123793

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.358125

PM7_Electrophilicity_ev 2.21029914864243

OPENEYE_Name 4-oxooctanoic acid

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

Canonical_SMILES CCCCC(=O)CCC(=O)O

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

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

AuxInfo 1/1/N:3,7,8,5,4,6,1,2,9,10,11/E:(10,11)/F:3,7,8,5,4,6,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-1.5,-2.5981,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.567,3.7141,0;-2.433,3.2141,0;-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;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,-3.8971,0;

Duplicates ChEBI180338

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180338.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180338.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180338.sdf

Formula	C₈H₁₄O₃
MW	158.2
InChIKey	RITBMTJPNSJVHF-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	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	0.48
logP	1.6105
PSA	54.37
MR	42.5418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.2016
PM7_Total_Energy_ev	-2058.72437
PM7_Electronic_Energy_ev	-10130.76122
PM7_Dipole_Debye	1.59111
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.333
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	211.7
PM7_COSMO_Volue_cubic_ang	208.05
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	10.333
PM7_Energy_Gap_ev	10.865
PM7_Global_Hardness_ev	5.4325
PM7_Global_Softness_ev	0.18407731247123793
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.358125
PM7_Electrophilicity_ev	2.21029914864243
OPENEYE_Name	4-oxooctanoic acid
SMILES	C(=O)(CCC(=O)O)CCCC
Canonical_SMILES	CCCCC(=O)CCC(=O)O
InChI	1/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-6H2,1H3,(H,10,11)
AuxInfo	1/1/N:3,7,8,5,4,6,1,2,9,10,11/E:(10,11)/F:3,7,8,5,4,6,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-1.5,-2.5981,0;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-1.567,3.7141,0;-2.433,3.2141,0;-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;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,-3.8971,0;
Duplicates	ChEBI180338
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180338.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180338.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180338.sdf