CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28104 (8029)

Formula C₆H₈N₂O

MW 124.14

InChIKey GCQHUBANENYTLB-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 3

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 -0.34

logP 0.1615

PSA 34.89

MR 33.462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.21401

PM7_Total_Energy_ev -1511.74481

PM7_Electronic_Energy_ev -6882.6264

PM7_Dipole_Debye 3.28143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev 0.71

PM7_COSMO_Area_square_ang 162.03

PM7_COSMO_Volue_cubic_ang 155.93

PM7_Electron_Affinity_ev -0.71

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 9.952

PM7_Global_Hardness_ev 4.976

PM7_Global_Softness_ev 0.20096463022508038

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.244

PM7_Electrophilicity_ev 1.8286531350482316

OPENEYE_Name 2-(1-methylimidazol-4-yl)acetaldehyde

SMILES c1c(ncn1C)CC=O

Canonical_SMILES Cn1cc(nc1)CC=O

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

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

AuxInfo 1/0/N:5,6,4,1,2,3,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:;d1;;;s3s4;d2s3;s1s2s5;d4;s1;s2;s4;s5;s5;s5;s6;s6;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4756,.1543,0;2.0953,.1539,0;-.6685,-3.0254,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;

Duplicates ChEBI28104

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28104.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	GCQHUBANENYTLB-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	3
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	-0.34
logP	0.1615
PSA	34.89
MR	33.462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.21401
PM7_Total_Energy_ev	-1511.74481
PM7_Electronic_Energy_ev	-6882.6264
PM7_Dipole_Debye	3.28143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	0.71
PM7_COSMO_Area_square_ang	162.03
PM7_COSMO_Volue_cubic_ang	155.93
PM7_Electron_Affinity_ev	-0.71
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	9.952
PM7_Global_Hardness_ev	4.976
PM7_Global_Softness_ev	0.20096463022508038
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.244
PM7_Electrophilicity_ev	1.8286531350482316
OPENEYE_Name	2-(1-methylimidazol-4-yl)acetaldehyde
SMILES	c1c(ncn1C)CC=O
Canonical_SMILES	Cn1cc(nc1)CC=O
InChI	1/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3
InChI_3D	1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3
AuxInfo	1/0/N:5,6,4,1,2,3,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:;d1;;;s3s4;d2s3;s1s2s5;d4;s1;s2;s4;s5;s5;s5;s6;s6;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4756,.1543,0;2.0953,.1539,0;-.6685,-3.0254,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;
Duplicates	ChEBI28104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28104.sdf