CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51022 (14582)

Formula C₃H₄N₂O

MW 84.08

InChIKey AICIYIDUYNFPRY-NUMVZRSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP -0.297

PSA 48.65

MR 21.4134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.59862

PM7_Total_Energy_ev -1090.08518

PM7_Electronic_Energy_ev -3872.57915

PM7_Dipole_Debye 3.69322

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev 0.657

PM7_COSMO_Area_square_ang 109.1

PM7_COSMO_Volue_cubic_ang 94.12

PM7_Electron_Affinity_ev -0.657

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -4.0725

PM7_Electronigativity_ev 4.0725

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 1.7533836822074216

OPENEYE_Name 1,3-dihydroimidazol-2-one

SMILES c1c[nH]c(=O)[nH]1

Canonical_SMILES O=c1[nH]cc[nH]1

InChI 1/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(4,5)/F:m/E:m/rA:10nCCCNNOHHHH/rB:d1;;s1s3;s2s3;d3;s1;s2;s4;s5;/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;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI51022

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51022.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51022.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51022.sdf

Formula	C₃H₄N₂O
MW	84.08
InChIKey	AICIYIDUYNFPRY-NUMVZRSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	-0.297
PSA	48.65
MR	21.4134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.59862
PM7_Total_Energy_ev	-1090.08518
PM7_Electronic_Energy_ev	-3872.57915
PM7_Dipole_Debye	3.69322
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	0.657
PM7_COSMO_Area_square_ang	109.1
PM7_COSMO_Volue_cubic_ang	94.12
PM7_Electron_Affinity_ev	-0.657
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-4.0725
PM7_Electronigativity_ev	4.0725
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	1.7533836822074216
OPENEYE_Name	1,3-dihydroimidazol-2-one
SMILES	c1c[nH]c(=O)[nH]1
Canonical_SMILES	O=c1[nH]cc[nH]1
InChI	1/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(4,5)/F:m/E:m/rA:10nCCCNNOHHHH/rB:d1;;s1s3;s2s3;d3;s1;s2;s4;s5;/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;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI51022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51022.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51022.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51022.sdf