CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17406 (6354)

Formula C₆H₆N₂O₃

MW 154.13

InChIKey JEJNWEREQWMOHB-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

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 -1.25

logP -0.3941

PSA 83.05

MR 35.1395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.36686

PM7_Total_Energy_ev -2075.6034

PM7_Electronic_Energy_ev -9409.3126

PM7_Dipole_Debye 4.04203

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 173.32

PM7_COSMO_Volue_cubic_ang 168.41

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -5.5095

PM7_Electronigativity_ev 5.5095

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 3.6470732007689537

OPENEYE_Name 3-(1~{H}-imidazol-5-yl)-2-oxo-propanoic acid

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

Canonical_SMILES OC(=O)C(=O)Cc1cnc[nH]1

InChI 1/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)

AuxInfo 1/1/N:6,1,2,3,4,5,7,8,9,10,11/E:(10,11)/F:6,1,2,3,4,5,7,8,9,11,10/rA:17nCCCCCCNNOOOHHHHHH/rB:;d1;;s4;s3s4;s1d2;s2s3;d4;d5;s5;s1;s2;s6;s6;s8;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-2.4171,2.5473,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-2.9517,.8998,0;-1.6743,3.2167,0;-3.3683,2.8559,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-3.4725,3.345,0;

Duplicates ChEBI17406

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17406.sdf

Formula	C₆H₆N₂O₃
MW	154.13
InChIKey	JEJNWEREQWMOHB-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
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	-1.25
logP	-0.3941
PSA	83.05
MR	35.1395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.36686
PM7_Total_Energy_ev	-2075.6034
PM7_Electronic_Energy_ev	-9409.3126
PM7_Dipole_Debye	4.04203
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	173.32
PM7_COSMO_Volue_cubic_ang	168.41
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-5.5095
PM7_Electronigativity_ev	5.5095
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	3.6470732007689537
OPENEYE_Name	3-(1~{H}-imidazol-5-yl)-2-oxo-propanoic acid
SMILES	c1c([nH]cn1)CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Cc1cnc[nH]1
InChI	1/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)
AuxInfo	1/1/N:6,1,2,3,4,5,7,8,9,10,11/E:(10,11)/F:6,1,2,3,4,5,7,8,9,11,10/rA:17nCCCCCCNNOOOHHHHHH/rB:;d1;;s4;s3s4;s1d2;s2s3;d4;d5;s5;s1;s2;s6;s6;s8;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-2.4171,2.5473,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-2.9517,.8998,0;-1.6743,3.2167,0;-3.3683,2.8559,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;.4999,2.0426,0;-3.4725,3.345,0;
Duplicates	ChEBI17406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17406.sdf