CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27750 (7802)

Formula C₄H₈O₂

MW 88.11

InChIKey XEKOWRVHYACXOJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 3

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 0.54

logP 0.5694

PSA 26.3

MR 22.627

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.42739

PM7_Total_Energy_ev -1190.4752

PM7_Electronic_Energy_ev -4459.12057

PM7_Dipole_Debye 2.20078

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.84

PM7_LUMO_Energy_ev 1.004

PM7_COSMO_Area_square_ang 132.38

PM7_COSMO_Volue_cubic_ang 116.82

PM7_Electron_Affinity_ev -1.004

PM7_Ionization_Energy_ev 10.84

PM7_Energy_Gap_ev 11.844

PM7_Global_Hardness_ev 5.922

PM7_Global_Softness_ev 0.16886187098953057

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.4805

PM7_Electrophilicity_ev 2.0421077338736913

OPENEYE_Name ethyl acetate

SMILES C(=O)(C)OCC

Canonical_SMILES CCOC(=O)C

InChI 1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

InChI_3D 1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

AuxInfo 1/0/N:3,2,4,1,5,6/rA:14nCCCCOOHHHHHHHH/rB:s1;;s3;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI27750

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27750.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	XEKOWRVHYACXOJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	3
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	0.54
logP	0.5694
PSA	26.3
MR	22.627
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.42739
PM7_Total_Energy_ev	-1190.4752
PM7_Electronic_Energy_ev	-4459.12057
PM7_Dipole_Debye	2.20078
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.84
PM7_LUMO_Energy_ev	1.004
PM7_COSMO_Area_square_ang	132.38
PM7_COSMO_Volue_cubic_ang	116.82
PM7_Electron_Affinity_ev	-1.004
PM7_Ionization_Energy_ev	10.84
PM7_Energy_Gap_ev	11.844
PM7_Global_Hardness_ev	5.922
PM7_Global_Softness_ev	0.16886187098953057
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.4805
PM7_Electrophilicity_ev	2.0421077338736913
OPENEYE_Name	ethyl acetate
SMILES	C(=O)(C)OCC
Canonical_SMILES	CCOC(=O)C
InChI	1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChI_3D	1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
AuxInfo	1/0/N:3,2,4,1,5,6/rA:14nCCCCOOHHHHHHHH/rB:s1;;s3;d1;s1s4;s2;s2;s2;s3;s3;s3;s4;s4;/rC:;-.5,-.866,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI27750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27750.sdf