CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180339 (96208)

Formula C₈H₁₄O₃

MW 158.2

InChIKey OSAHCBHKCKPJGI-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 0.62

logP 1.6105

PSA 54.37

MR 42.5418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.84861

PM7_Total_Energy_ev -2058.75407

PM7_Electronic_Energy_ev -9995.20979

PM7_Dipole_Debye 4.85691

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev 0.699

PM7_COSMO_Area_square_ang 213.75

PM7_COSMO_Volue_cubic_ang 209.46

PM7_Electron_Affinity_ev -0.699

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 10.919

PM7_Global_Hardness_ev 5.4595

PM7_Global_Softness_ev 0.18316695668101474

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.364875

PM7_Electrophilicity_ev 2.07549777910065

OPENEYE_Name 7-oxooctanoic acid

SMILES C(=O)(C)CCCCCC(=O)O

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

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

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

AuxInfo 1/1/N:3,8,6,7,4,5,1,2,9,10,11/E:(10,11)/F:3,8,6,7,4,5,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2.5,6.0622,0;-4,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.25,5.6292,0;

Duplicates ChEBI180339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180339.sdf

Formula	C₈H₁₄O₃
MW	158.2
InChIKey	OSAHCBHKCKPJGI-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	0.62
logP	1.6105
PSA	54.37
MR	42.5418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.84861
PM7_Total_Energy_ev	-2058.75407
PM7_Electronic_Energy_ev	-9995.20979
PM7_Dipole_Debye	4.85691
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	0.699
PM7_COSMO_Area_square_ang	213.75
PM7_COSMO_Volue_cubic_ang	209.46
PM7_Electron_Affinity_ev	-0.699
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	10.919
PM7_Global_Hardness_ev	5.4595
PM7_Global_Softness_ev	0.18316695668101474
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.364875
PM7_Electrophilicity_ev	2.07549777910065
OPENEYE_Name	7-oxooctanoic acid
SMILES	C(=O)(C)CCCCCC(=O)O
Canonical_SMILES	CC(=O)CCCCCC(=O)O
InChI	1/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
AuxInfo	1/1/N:3,8,6,7,4,5,1,2,9,10,11/E:(10,11)/F:3,8,6,7,4,5,1,2,9,11,10/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s5;s6s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;/rC:;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2.5,6.0622,0;-4,5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.25,5.6292,0;
Duplicates	ChEBI180339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180339.sdf