CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189145_p0 (103396)

Formula C₆H₁₀N₂

MW 110.16

InChIKey ULKLGIFJWFIQFF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.2805

PSA 28.68

MR 33.3267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.12307

PM7_Total_Energy_ev -1244.41935

PM7_Electronic_Energy_ev -5910.59939

PM7_Dipole_Debye 4.53757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev 0.921

PM7_COSMO_Area_square_ang 158.53

PM7_COSMO_Volue_cubic_ang 149.41

PM7_Electron_Affinity_ev -0.921

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 9.95

PM7_Global_Hardness_ev 4.975

PM7_Global_Softness_ev 0.20100502512562815

PM7_Chemical_Potential_ev -4.054

PM7_Electronigativity_ev 4.054

PM7_Back_Donation_Energy_ev -1.24375

PM7_Electrophilicity_ev 1.651750351758794

OPENEYE_Name 2-ethyl-5-methyl-1~{H}-imidazole

SMILES c1c([nH]c(n1)CC)C

Canonical_SMILES CCc1ncc([nH]1)C

InChI 1/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)/f/h8H

InChI_3D 1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)

AuxInfo 1/1/N:5,4,6,1,2,3,7,8/F:m/rA:18nCCCCCCNNHHHHHHHHHH/rB:d1;;s2;;s3s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.216,1.5674,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;

Duplicates ChEBI189145_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p0.sdf

Formula	C₆H₁₀N₂
MW	110.16
InChIKey	ULKLGIFJWFIQFF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.2805
PSA	28.68
MR	33.3267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.12307
PM7_Total_Energy_ev	-1244.41935
PM7_Electronic_Energy_ev	-5910.59939
PM7_Dipole_Debye	4.53757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	0.921
PM7_COSMO_Area_square_ang	158.53
PM7_COSMO_Volue_cubic_ang	149.41
PM7_Electron_Affinity_ev	-0.921
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	9.95
PM7_Global_Hardness_ev	4.975
PM7_Global_Softness_ev	0.20100502512562815
PM7_Chemical_Potential_ev	-4.054
PM7_Electronigativity_ev	4.054
PM7_Back_Donation_Energy_ev	-1.24375
PM7_Electrophilicity_ev	1.651750351758794
OPENEYE_Name	2-ethyl-5-methyl-1~{H}-imidazole
SMILES	c1c([nH]c(n1)CC)C
Canonical_SMILES	CCc1ncc([nH]1)C
InChI	1/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)/f/h8H
InChI_3D	1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)
AuxInfo	1/1/N:5,4,6,1,2,3,7,8/F:m/rA:18nCCCCCCNNHHHHHHHHHH/rB:d1;;s2;;s3s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.216,1.5674,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;.4999,2.0426,0;
Duplicates	ChEBI189145_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189145_p0.sdf