CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192328 (105965)

Formula C₅H₅NO₂

MW 111.1

InChIKey QCDUAXSWPGEYBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 0.8772

PSA 43.1

MR 26.6975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.85589

PM7_Total_Energy_ev -1457.18134

PM7_Electronic_Energy_ev -5813.85669

PM7_Dipole_Debye 2.26944

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.426

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 139.65

PM7_COSMO_Volue_cubic_ang 128.37

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 10.426

PM7_Energy_Gap_ev 9.381

PM7_Global_Hardness_ev 4.6905

PM7_Global_Softness_ev 0.21319688732544506

PM7_Chemical_Potential_ev -5.7355

PM7_Electronigativity_ev 5.7355

PM7_Back_Donation_Energy_ev -1.172625

PM7_Electrophilicity_ev 3.5066581654407845

OPENEYE_Name 1-oxazol-2-ylethanone

SMILES c1coc(n1)C(=O)C

Canonical_SMILES CC(=O)c1ncco1

InChI 1/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

InChI_3D 1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

AuxInfo 1/0/N:5,1,2,4,3,6,7,8/rA:13nCCCCCNOOHHHHH/rB:d1;;s3;s4;s1d3;d4;s2s3;s1;s2;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;

Duplicates ChEBI192328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192328.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	QCDUAXSWPGEYBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	0.8772
PSA	43.1
MR	26.6975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.85589
PM7_Total_Energy_ev	-1457.18134
PM7_Electronic_Energy_ev	-5813.85669
PM7_Dipole_Debye	2.26944
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.426
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	139.65
PM7_COSMO_Volue_cubic_ang	128.37
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	10.426
PM7_Energy_Gap_ev	9.381
PM7_Global_Hardness_ev	4.6905
PM7_Global_Softness_ev	0.21319688732544506
PM7_Chemical_Potential_ev	-5.7355
PM7_Electronigativity_ev	5.7355
PM7_Back_Donation_Energy_ev	-1.172625
PM7_Electrophilicity_ev	3.5066581654407845
OPENEYE_Name	1-oxazol-2-ylethanone
SMILES	c1coc(n1)C(=O)C
Canonical_SMILES	CC(=O)c1ncco1
InChI	1/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChI_3D	1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
AuxInfo	1/0/N:5,1,2,4,3,6,7,8/rA:13nCCCCCNOOHHHHH/rB:d1;;s3;s4;s1d3;d4;s2s3;s1;s2;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;
Duplicates	ChEBI192328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192328.sdf