CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28416_t1 (8204)

Formula C₅H₅N₂O₃

MW 141.11

InChIKey YHUKSLQXRSAEOH-PQDPFHHCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP -0.2576

PSA 86.21

MR 32.1555

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.02843

PM7_Total_Energy_ev -1941.75958

PM7_Electronic_Energy_ev -8380.2263

PM7_Dipole_Debye 7.96635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.183

PM7_LUMO_Energy_ev 4.224

PM7_COSMO_Area_square_ang 156.28

PM7_COSMO_Volue_cubic_ang 148.69

PM7_Electron_Affinity_ev -4.224

PM7_Ionization_Energy_ev 5.183

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -0.4795

PM7_Electronigativity_ev 0.4795

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 0.024441400021260763

OPENEYE_Name 2-(4-hydroxy-1~{H}-imidazol-5-yl)acetate

SMILES c1[nH]c(c(n1)O)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1[nH]cnc1O

InChI 1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1/fC5H5N2O3/h6H/q-1

InChI_3D 1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:5,1,2,4,3,6,7,8,10,9/E:(8,9)/F:m/E:m/rA:15nCCCCCNNOOO-HHHHH/rB:;d2;;s2s4;s1s2;d1s3;d4;s3;s4;s1;s5;s5;s6;s9;/rC:1.6196,0,0;;.3065,-.9519,0;-1.9024,.6173,0;-.9512,.3087,0;.8072,.5907,0;1.3079,-.9519,0;-2.1106,1.5954,0;-.2824,-1.7601,0;-2.6452,-.0521,0;2.0953,.1539,0;-1.1055,-.1669,0;-.7969,.7842,0;.8064,1.0907,0;-.0796,-2.2172,0;

Duplicates ChEBI28416_t1;ChEBI58565_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t1.sdf

Formula	C₅H₅N₂O₃
MW	141.11
InChIKey	YHUKSLQXRSAEOH-PQDPFHHCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	-0.2576
PSA	86.21
MR	32.1555
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.02843
PM7_Total_Energy_ev	-1941.75958
PM7_Electronic_Energy_ev	-8380.2263
PM7_Dipole_Debye	7.96635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.183
PM7_LUMO_Energy_ev	4.224
PM7_COSMO_Area_square_ang	156.28
PM7_COSMO_Volue_cubic_ang	148.69
PM7_Electron_Affinity_ev	-4.224
PM7_Ionization_Energy_ev	5.183
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-0.4795
PM7_Electronigativity_ev	0.4795
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	0.024441400021260763
OPENEYE_Name	2-(4-hydroxy-1~{H}-imidazol-5-yl)acetate
SMILES	c1[nH]c(c(n1)O)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1[nH]cnc1O
InChI	1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1/fC5H5N2O3/h6H/q-1
InChI_3D	1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:5,1,2,4,3,6,7,8,10,9/E:(8,9)/F:m/E:m/rA:15nCCCCCNNOOO-HHHHH/rB:;d2;;s2s4;s1s2;d1s3;d4;s3;s4;s1;s5;s5;s6;s9;/rC:1.6196,0,0;;.3065,-.9519,0;-1.9024,.6173,0;-.9512,.3087,0;.8072,.5907,0;1.3079,-.9519,0;-2.1106,1.5954,0;-.2824,-1.7601,0;-2.6452,-.0521,0;2.0953,.1539,0;-1.1055,-.1669,0;-.7969,.7842,0;.8064,1.0907,0;-.0796,-2.2172,0;
Duplicates	ChEBI28416_t1;ChEBI58565_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t1.sdf