CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1237 (302)

Formula C₃H₅NO₂

MW 87.08

InChIKey IZXIZTKNFFYFOF-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 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.055

PSA 38.33

MR 22.8117

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.64378

PM7_Total_Energy_ev -1212.73638

PM7_Electronic_Energy_ev -4357.88061

PM7_Dipole_Debye 5.54081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.114

PM7_LUMO_Energy_ev 1.017

PM7_COSMO_Area_square_ang 111.36

PM7_COSMO_Volue_cubic_ang 96.34

PM7_Electron_Affinity_ev -1.017

PM7_Ionization_Energy_ev 10.114

PM7_Energy_Gap_ev 11.131

PM7_Global_Hardness_ev 5.5655

PM7_Global_Softness_ev 0.1796783757074836

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.391375

PM7_Electrophilicity_ev 1.8586696837660588

OPENEYE_Name oxazolidin-2-one

SMILES C1(=O)NCCO1

Canonical_SMILES O=C1NCCO1

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

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

AuxInfo 1/1/N:2,3,1,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:;s2;s1s2;d1;s1s3;s2;s2;s3;s3;s4;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;

Duplicates ChEBI1237

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1237.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1237.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1237.sdf

Formula	C₃H₅NO₂
MW	87.08
InChIKey	IZXIZTKNFFYFOF-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	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.055
PSA	38.33
MR	22.8117
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.64378
PM7_Total_Energy_ev	-1212.73638
PM7_Electronic_Energy_ev	-4357.88061
PM7_Dipole_Debye	5.54081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.114
PM7_LUMO_Energy_ev	1.017
PM7_COSMO_Area_square_ang	111.36
PM7_COSMO_Volue_cubic_ang	96.34
PM7_Electron_Affinity_ev	-1.017
PM7_Ionization_Energy_ev	10.114
PM7_Energy_Gap_ev	11.131
PM7_Global_Hardness_ev	5.5655
PM7_Global_Softness_ev	0.1796783757074836
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.391375
PM7_Electrophilicity_ev	1.8586696837660588
OPENEYE_Name	oxazolidin-2-one
SMILES	C1(=O)NCCO1
Canonical_SMILES	O=C1NCCO1
InChI	1/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)/f/h4H
InChI_3D	1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/F:m/rA:11nCCCNOOHHHHH/rB:;s2;s1s2;d1;s1s3;s2;s2;s3;s3;s4;/rC:1.3131,.9519,0;;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;
Duplicates	ChEBI1237
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1237.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1237.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1237.sdf