CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16974_t1 (6045)

Formula C₅H₅N₂O₂

MW 125.11

InChIKey PRJKNHOMHKJCEJ-AMFHWVIUNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.0368

PSA 65.98

MR 30.1325

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.97459

PM7_Total_Energy_ev -1646.61239

PM7_Electronic_Energy_ev -6870.16236

PM7_Dipole_Debye 5.55289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.215

PM7_LUMO_Energy_ev 4.435

PM7_COSMO_Area_square_ang 147.38

PM7_COSMO_Volue_cubic_ang 138.07

PM7_Electron_Affinity_ev -4.435

PM7_Ionization_Energy_ev 5.215

PM7_Energy_Gap_ev 9.65

PM7_Global_Hardness_ev 4.825

PM7_Global_Softness_ev 0.20725388601036268

PM7_Chemical_Potential_ev -0.39

PM7_Electronigativity_ev 0.39

PM7_Back_Donation_Energy_ev -1.20625

PM7_Electrophilicity_ev 0.01576165803108808

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

SMILES c1c([nH]cn1)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1cnc[nH]1

InChI 1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1/fC5H5N2O2/h7H/q-1

InChI_3D 1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:5,1,2,3,4,7,6,8,9/E:(8,9)/F:m/E:m/rA:14nCCCCCNNOO-HHHHH/rB:;d1;;s3s4;s2s3;s1d2;d4;s4;s1;s2;s5;s5;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.4171,2.5473,0;-2.9517,.8998,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;

Duplicates ChEBI16974_t1;ChEBI57969_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t1.sdf

Formula	C₅H₅N₂O₂
MW	125.11
InChIKey	PRJKNHOMHKJCEJ-AMFHWVIUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.0368
PSA	65.98
MR	30.1325
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.97459
PM7_Total_Energy_ev	-1646.61239
PM7_Electronic_Energy_ev	-6870.16236
PM7_Dipole_Debye	5.55289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.215
PM7_LUMO_Energy_ev	4.435
PM7_COSMO_Area_square_ang	147.38
PM7_COSMO_Volue_cubic_ang	138.07
PM7_Electron_Affinity_ev	-4.435
PM7_Ionization_Energy_ev	5.215
PM7_Energy_Gap_ev	9.65
PM7_Global_Hardness_ev	4.825
PM7_Global_Softness_ev	0.20725388601036268
PM7_Chemical_Potential_ev	-0.39
PM7_Electronigativity_ev	0.39
PM7_Back_Donation_Energy_ev	-1.20625
PM7_Electrophilicity_ev	0.01576165803108808
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)acetate
SMILES	c1c([nH]cn1)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1cnc[nH]1
InChI	1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1/fC5H5N2O2/h7H/q-1
InChI_3D	1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:5,1,2,3,4,7,6,8,9/E:(8,9)/F:m/E:m/rA:14nCCCCCNNOO-HHHHH/rB:;d1;;s3s4;s2s3;s1d2;d4;s4;s1;s2;s5;s5;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-2.4171,2.5473,0;-2.9517,.8998,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;
Duplicates	ChEBI16974_t1;ChEBI57969_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t1.sdf