CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50569 (14433)

Formula C₆H₁₂O₂

MW 116.16

InChIKey GJRQTCIYDGXPES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.2055

PSA 26.3

MR 32.241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.8004

PM7_Total_Energy_ev -1490.40686

PM7_Electronic_Energy_ev -6808.7991

PM7_Dipole_Debye 2.2109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev 1.04

PM7_COSMO_Area_square_ang 170.08

PM7_COSMO_Volue_cubic_ang 162.58

PM7_Electron_Affinity_ev -1.04

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 11.834

PM7_Global_Hardness_ev 5.917

PM7_Global_Softness_ev 0.16900456312320433

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.47925

PM7_Electrophilicity_ev 2.009897667737029

OPENEYE_Name isobutyl acetate

SMILES C(=O)(C)OCC(C)C

Canonical_SMILES CC(COC(=O)C)C

InChI 1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

InChI_3D 1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

AuxInfo 1/0/N:3,4,2,5,6,1,7,8/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:s1;;;;s3s4s5;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;

Duplicates ChEBI50569

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50569.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	GJRQTCIYDGXPES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.2055
PSA	26.3
MR	32.241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.8004
PM7_Total_Energy_ev	-1490.40686
PM7_Electronic_Energy_ev	-6808.7991
PM7_Dipole_Debye	2.2109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	1.04
PM7_COSMO_Area_square_ang	170.08
PM7_COSMO_Volue_cubic_ang	162.58
PM7_Electron_Affinity_ev	-1.04
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	11.834
PM7_Global_Hardness_ev	5.917
PM7_Global_Softness_ev	0.16900456312320433
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.47925
PM7_Electrophilicity_ev	2.009897667737029
OPENEYE_Name	isobutyl acetate
SMILES	C(=O)(C)OCC(C)C
Canonical_SMILES	CC(COC(=O)C)C
InChI	1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChI_3D	1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
AuxInfo	1/0/N:3,4,2,5,6,1,7,8/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:s1;;;;s3s4s5;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;-2.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;
Duplicates	ChEBI50569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50569.sdf