CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25646 (7508)

Formula C₈H₁₅O₂

MW 143.21

InChIKey WWZKQHOCKIZLMA-NWGCJNTBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.4315

PSA 37.3

MR 42.3418

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.07815

PM7_Total_Energy_ev -1778.41319

PM7_Electronic_Energy_ev -8679.41018

PM7_Dipole_Debye 19.06826

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.301

PM7_LUMO_Energy_ev 6.05

PM7_COSMO_Area_square_ang 207.6

PM7_COSMO_Volue_cubic_ang 203.51

PM7_Electron_Affinity_ev -6.05

PM7_Ionization_Energy_ev 4.301

PM7_Energy_Gap_ev 10.351

PM7_Global_Hardness_ev 5.1755

PM7_Global_Softness_ev 0.19321804656554922

PM7_Chemical_Potential_ev 0.8745

PM7_Electronigativity_ev -0.8745

PM7_Back_Donation_Energy_ev -1.293875

PM7_Electrophilicity_ev 0.07388177470775771

OPENEYE_Name octanoate

SMILES C(=O)(CCCCCCC)[O-]

Canonical_SMILES CCCCCCCC(=O)O

InChI 1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1/fC8H15O2/q-1

InChI_3D 1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

AuxInfo 1/1/N:2,4,6,8,7,5,3,1,9,10/E:(9,10)/F:m/E:m/rA:25nCCCCCCCCO-OHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-.5,.866,0;1,0,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;

Duplicates ChEBI25646;ChEBI132100_m2;ChEBI192808_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25646.sdf

Formula	C₈H₁₅O₂
MW	143.21
InChIKey	WWZKQHOCKIZLMA-NWGCJNTBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.4315
PSA	37.3
MR	42.3418
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.07815
PM7_Total_Energy_ev	-1778.41319
PM7_Electronic_Energy_ev	-8679.41018
PM7_Dipole_Debye	19.06826
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.301
PM7_LUMO_Energy_ev	6.05
PM7_COSMO_Area_square_ang	207.6
PM7_COSMO_Volue_cubic_ang	203.51
PM7_Electron_Affinity_ev	-6.05
PM7_Ionization_Energy_ev	4.301
PM7_Energy_Gap_ev	10.351
PM7_Global_Hardness_ev	5.1755
PM7_Global_Softness_ev	0.19321804656554922
PM7_Chemical_Potential_ev	0.8745
PM7_Electronigativity_ev	-0.8745
PM7_Back_Donation_Energy_ev	-1.293875
PM7_Electrophilicity_ev	0.07388177470775771
OPENEYE_Name	octanoate
SMILES	C(=O)(CCCCCCC)[O-]
Canonical_SMILES	CCCCCCCC(=O)O
InChI	1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1/fC8H15O2/q-1
InChI_3D	1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
AuxInfo	1/1/N:2,4,6,8,7,5,3,1,9,10/E:(9,10)/F:m/E:m/rA:25nCCCCCCCCO-OHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;-.5,.866,0;1,0,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;
Duplicates	ChEBI25646;ChEBI132100_m2;ChEBI192808_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25646.sdf