CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27449 (7610)

Formula C₆H₈N₂O

MW 124.14

InChIKey GDBUORNHWAZSNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

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 0.29

logP 0.9333

PSA 34.89

MR 33.5245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.21414

PM7_Total_Energy_ev -1512.2864

PM7_Electronic_Energy_ev -6951.05527

PM7_Dipole_Debye 4.8616

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 159.58

PM7_COSMO_Volue_cubic_ang 154.08

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -5.321

PM7_Electronigativity_ev 5.321

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 3.037228169920618

OPENEYE_Name 1-imidazol-1-ylpropan-1-one

SMILES c1cn(cn1)C(=O)CC

Canonical_SMILES CCC(=O)n1cncc1

InChI 1/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3

InChI_3D 1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;;;;s4s5;s1d3;s2s3s4;d4;s1;s2;s3;s5;s5;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2297,3.5452,0;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;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1138,3.4766,0;1.6151,2.6113,0;

Duplicates ChEBI27449

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27449.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27449.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27449.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	GDBUORNHWAZSNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
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	0.29
logP	0.9333
PSA	34.89
MR	33.5245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.21414
PM7_Total_Energy_ev	-1512.2864
PM7_Electronic_Energy_ev	-6951.05527
PM7_Dipole_Debye	4.8616
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	159.58
PM7_COSMO_Volue_cubic_ang	154.08
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-5.321
PM7_Electronigativity_ev	5.321
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	3.037228169920618
OPENEYE_Name	1-imidazol-1-ylpropan-1-one
SMILES	c1cn(cn1)C(=O)CC
Canonical_SMILES	CCC(=O)n1cncc1
InChI	1/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3
InChI_3D	1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;;;;s4s5;s1d3;s2s3s4;d4;s1;s2;s3;s5;s5;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2297,3.5452,0;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;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1138,3.4766,0;1.6151,2.6113,0;
Duplicates	ChEBI27449
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27449.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27449.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27449.sdf