CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179531 (95505)

Formula C₃H₂N₂O

MW 82.06

InChIKey WZELXJBMMZFDDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 8

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP -0.8672

PSA 41.79

MR 29.032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.4071

PM7_Total_Energy_ev -1060.35325

PM7_Electronic_Energy_ev -3504.57306

PM7_Dipole_Debye 5.0109

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.214

PM7_LUMO_Energy_ev -2.588

PM7_COSMO_Area_square_ang 104.8

PM7_COSMO_Volue_cubic_ang 90.19

PM7_Electron_Affinity_ev 2.588

PM7_Ionization_Energy_ev 11.214

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -6.901

PM7_Electronigativity_ev 6.901

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 5.520960004637144

OPENEYE_Name imidazol-2-one

SMILES C1=NC(=O)N=C1

Canonical_SMILES O=C1N=CC=N1

InChI 1/C3H2N2O/c6-3-4-1-2-5-3/h1-2H

InChI_3D 1S/C3H2N2O/c6-3-4-1-2-5-3/h1-2H

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:8nCCCNNOHH/rB:s1;;d1s3;d2s3;d3;s1;s2;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-.7821,1.1062,0;

Duplicates ChEBI179531

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179531.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179531.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179531.sdf

Formula	C₃H₂N₂O
MW	82.06
InChIKey	WZELXJBMMZFDDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	8
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	-0.8672
PSA	41.79
MR	29.032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.4071
PM7_Total_Energy_ev	-1060.35325
PM7_Electronic_Energy_ev	-3504.57306
PM7_Dipole_Debye	5.0109
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.214
PM7_LUMO_Energy_ev	-2.588
PM7_COSMO_Area_square_ang	104.8
PM7_COSMO_Volue_cubic_ang	90.19
PM7_Electron_Affinity_ev	2.588
PM7_Ionization_Energy_ev	11.214
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-6.901
PM7_Electronigativity_ev	6.901
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	5.520960004637144
OPENEYE_Name	imidazol-2-one
SMILES	C1=NC(=O)N=C1
Canonical_SMILES	O=C1N=CC=N1
InChI	1/C3H2N2O/c6-3-4-1-2-5-3/h1-2H
InChI_3D	1S/C3H2N2O/c6-3-4-1-2-5-3/h1-2H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:8nCCCNNOHH/rB:s1;;d1s3;d2s3;d3;s1;s2;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-.2944,-.4041,0;-.7821,1.1062,0;
Duplicates	ChEBI179531
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179531.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179531.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179531.sdf