CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43615 (13259)

Formula C₅H₆N₂O₂

MW 126.11

InChIKey RMEAVYUMFHJQAD-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.11

logP -1.1848

PSA 62.02

MR 39.8288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.39023

PM7_Total_Energy_ev -1657.18564

PM7_Electronic_Energy_ev -7037.7708

PM7_Dipole_Debye 2.44246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 151.55

PM7_COSMO_Volue_cubic_ang 143.93

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 10.816

PM7_Global_Hardness_ev 5.408

PM7_Global_Softness_ev 0.1849112426035503

PM7_Chemical_Potential_ev -6.114

PM7_Electronigativity_ev 6.114

PM7_Back_Donation_Energy_ev -1.352

PM7_Electrophilicity_ev 3.4560832100591714

OPENEYE_Name 2-(2~{H}-imidazol-4-yl)acetic acid

SMILES C1=NCN=C1CC(=O)O

Canonical_SMILES OC(=O)CC1=NCN=C1

InChI 1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)

AuxInfo 1/1/N:5,1,4,2,3,6,7,8,9/E:(8,9)/F:5,1,4,2,3,6,7,9,8/rA:15nCCCCCNNOOHHHHHH/rB:s1;;;s2s3;d1s4;d2s4;d3;s3;s1;s4;s4;s5;s5;s9;/rC:;-.3065,.9519,0;-2.2089,1.5692,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-2.4171,2.5473,0;-2.9517,.8998,0;-.2944,-.4041,0;1.5635,1.3847,0;1.7695,.7478,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4273,1.0541,0;

Duplicates ChEBI43615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43615.sdf

Formula	C₅H₆N₂O₂
MW	126.11
InChIKey	RMEAVYUMFHJQAD-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.11
logP	-1.1848
PSA	62.02
MR	39.8288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.39023
PM7_Total_Energy_ev	-1657.18564
PM7_Electronic_Energy_ev	-7037.7708
PM7_Dipole_Debye	2.44246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	151.55
PM7_COSMO_Volue_cubic_ang	143.93
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	10.816
PM7_Global_Hardness_ev	5.408
PM7_Global_Softness_ev	0.1849112426035503
PM7_Chemical_Potential_ev	-6.114
PM7_Electronigativity_ev	6.114
PM7_Back_Donation_Energy_ev	-1.352
PM7_Electrophilicity_ev	3.4560832100591714
OPENEYE_Name	2-(2~{H}-imidazol-4-yl)acetic acid
SMILES	C1=NCN=C1CC(=O)O
Canonical_SMILES	OC(=O)CC1=NCN=C1
InChI	1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)
AuxInfo	1/1/N:5,1,4,2,3,6,7,8,9/E:(8,9)/F:5,1,4,2,3,6,7,9,8/rA:15nCCCCCNNOOHHHHHH/rB:s1;;;s2s3;d1s4;d2s4;d3;s3;s1;s4;s4;s5;s5;s9;/rC:;-.3065,.9519,0;-2.2089,1.5692,0;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-2.4171,2.5473,0;-2.9517,.8998,0;-.2944,-.4041,0;1.5635,1.3847,0;1.7695,.7478,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4273,1.0541,0;
Duplicates	ChEBI43615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43615.sdf