CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17120 (6148)

Formula C₆H₁₁O₂

MW 115.15

InChIKey FUZZWVXGSFPDMH-XRVHNYMGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 5

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 1.95

logP 1.6513

PSA 37.3

MR 32.7278

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.50666

PM7_Total_Energy_ev -1478.41755

PM7_Electronic_Energy_ev -6457.54379

PM7_Dipole_Debye 11.37524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.232

PM7_LUMO_Energy_ev 7.045

PM7_COSMO_Area_square_ang 165.54

PM7_COSMO_Volue_cubic_ang 158.42

PM7_Electron_Affinity_ev -7.045

PM7_Ionization_Energy_ev 4.232

PM7_Energy_Gap_ev 11.277

PM7_Global_Hardness_ev 5.6385

PM7_Global_Softness_ev 0.17735213265939523

PM7_Chemical_Potential_ev 1.4065

PM7_Electronigativity_ev -1.4065

PM7_Back_Donation_Energy_ev -1.409625

PM7_Electrophilicity_ev 0.17542274097721025

OPENEYE_Name hexanoate

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

Canonical_SMILES CCCCCC(=O)O

InChI 1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1/fC6H11O2/q-1

InChI_3D 1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

AuxInfo 1/1/N:2,4,6,5,3,1,7,8/E:(7,8)/F:m/E:m/rA:19nCCCCCCO-OHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates ChEBI17120;ChEBI114126_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17120.sdf

Formula	C₆H₁₁O₂
MW	115.15
InChIKey	FUZZWVXGSFPDMH-XRVHNYMGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	5
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	1.95
logP	1.6513
PSA	37.3
MR	32.7278
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.50666
PM7_Total_Energy_ev	-1478.41755
PM7_Electronic_Energy_ev	-6457.54379
PM7_Dipole_Debye	11.37524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.232
PM7_LUMO_Energy_ev	7.045
PM7_COSMO_Area_square_ang	165.54
PM7_COSMO_Volue_cubic_ang	158.42
PM7_Electron_Affinity_ev	-7.045
PM7_Ionization_Energy_ev	4.232
PM7_Energy_Gap_ev	11.277
PM7_Global_Hardness_ev	5.6385
PM7_Global_Softness_ev	0.17735213265939523
PM7_Chemical_Potential_ev	1.4065
PM7_Electronigativity_ev	-1.4065
PM7_Back_Donation_Energy_ev	-1.409625
PM7_Electrophilicity_ev	0.17542274097721025
OPENEYE_Name	hexanoate
SMILES	C(=O)(CCCCC)[O-]
Canonical_SMILES	CCCCCC(=O)O
InChI	1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1/fC6H11O2/q-1
InChI_3D	1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
AuxInfo	1/1/N:2,4,6,5,3,1,7,8/E:(7,8)/F:m/E:m/rA:19nCCCCCCO-OHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	ChEBI17120;ChEBI114126_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17120.sdf