CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178224 (94360)

Formula C₃H₅NO₂

MW 87.08

InChIKey QXDOFVVNXBGLKK-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.2333

PSA 38.33

MR 22.4227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.46777

PM7_Total_Energy_ev -1211.33964

PM7_Electronic_Energy_ev -4327.09828

PM7_Dipole_Debye 3.435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev 0.298

PM7_COSMO_Area_square_ang 111.96

PM7_COSMO_Volue_cubic_ang 97.33

PM7_Electron_Affinity_ev -0.298

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 9.825

PM7_Global_Hardness_ev 4.9125

PM7_Global_Softness_ev 0.2035623409669211

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.228125

PM7_Electrophilicity_ev 2.1672885750636133

OPENEYE_Name isoxazolidin-3-one

SMILES C1(=O)CCON1

Canonical_SMILES C1CONC1=O

InChI 1/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)/f/h4H

InChI_3D 1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:s1;s2;s1;d1;s3s4;s2;s2;s3;s3;s4;/rC:1.0015,0,0;;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;

Duplicates ChEBI178224

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178224.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178224.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178224.sdf

Formula	C₃H₅NO₂
MW	87.08
InChIKey	QXDOFVVNXBGLKK-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.2333
PSA	38.33
MR	22.4227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.46777
PM7_Total_Energy_ev	-1211.33964
PM7_Electronic_Energy_ev	-4327.09828
PM7_Dipole_Debye	3.435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	0.298
PM7_COSMO_Area_square_ang	111.96
PM7_COSMO_Volue_cubic_ang	97.33
PM7_Electron_Affinity_ev	-0.298
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	9.825
PM7_Global_Hardness_ev	4.9125
PM7_Global_Softness_ev	0.2035623409669211
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.228125
PM7_Electrophilicity_ev	2.1672885750636133
OPENEYE_Name	isoxazolidin-3-one
SMILES	C1(=O)CCON1
Canonical_SMILES	C1CONC1=O
InChI	1/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)/f/h4H
InChI_3D	1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:s1;s2;s1;d1;s3s4;s2;s2;s3;s3;s4;/rC:1.0015,0,0;;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;
Duplicates	ChEBI178224
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178224.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178224.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178224.sdf