CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16984 (6051)

Formula C₅H₆N₂O

MW 110.12

InChIKey VIHYIVKEECZGOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

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 -0.07

logP 0.5432

PSA 34.89

MR 28.7175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.09605

PM7_Total_Energy_ev -1362.36832

PM7_Electronic_Energy_ev -5745.87055

PM7_Dipole_Debye 4.73629

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.023

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 141.34

PM7_COSMO_Volue_cubic_ang 133.52

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 10.023

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 3.1096810845706906

OPENEYE_Name 1-imidazol-1-ylethanone

SMILES c1cn(cn1)C(=O)C

Canonical_SMILES CC(=O)n1cncc1

InChI 1/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3

InChI_3D 1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3

AuxInfo 1/0/N:5,1,2,3,4,6,7,8/rA:14nCCCCCNNOHHHHHH/rB:d1;;;s4;s1d3;s2s3s4;d4;s1;s2;s3;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;-.3676,3.0413,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.6151,2.6113,0;1.7971,3.2946,0;1.1138,3.4766,0;

Duplicates ChEBI16984

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16984.sdf

Formula	C₅H₆N₂O
MW	110.12
InChIKey	VIHYIVKEECZGOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
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	-0.07
logP	0.5432
PSA	34.89
MR	28.7175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.09605
PM7_Total_Energy_ev	-1362.36832
PM7_Electronic_Energy_ev	-5745.87055
PM7_Dipole_Debye	4.73629
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.023
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	141.34
PM7_COSMO_Volue_cubic_ang	133.52
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	10.023
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	3.1096810845706906
OPENEYE_Name	1-imidazol-1-ylethanone
SMILES	c1cn(cn1)C(=O)C
Canonical_SMILES	CC(=O)n1cncc1
InChI	1/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
InChI_3D	1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
AuxInfo	1/0/N:5,1,2,3,4,6,7,8/rA:14nCCCCCNNOHHHHHH/rB:d1;;;s4;s1d3;s2s3s4;d4;s1;s2;s3;s5;s5;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;-.3676,3.0413,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;1.6151,2.6113,0;1.7971,3.2946,0;1.1138,3.4766,0;
Duplicates	ChEBI16984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16984.sdf