CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16974_t0 (6044)

Formula C₅H₆N₂O₂

MW 126.11

InChIKey PRJKNHOMHKJCEJ-HJYFZBQUNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.0368

PSA 65.98

MR 30.1325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.26849

PM7_Total_Energy_ev -1658.04557

PM7_Electronic_Energy_ev -7034.54205

PM7_Dipole_Debye 3.64582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev 0.481

PM7_COSMO_Area_square_ang 151.98

PM7_COSMO_Volue_cubic_ang 143.9

PM7_Electron_Affinity_ev -0.481

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 10.158

PM7_Global_Hardness_ev 5.079

PM7_Global_Softness_ev 0.19688915140775742

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -1.26975

PM7_Electrophilicity_ev 2.081276235479425

OPENEYE_Name 2-(1~{H}-imidazol-4-yl)acetic acid

SMILES c1c(nc[nH]1)CC(=O)O

Canonical_SMILES OC(=O)Cc1c[nH]cn1

InChI 1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/f/h6,8H

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:5,1,2,3,4,7,6,9,8/rA:15nCCCCCNNOOHHHHHH/rB:;d1;;s3s4;d2s3;s1s2;d4;s4;s1;s2;s5;s5;s7;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4657,-3.4825,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;-.7601,-3.8866,0;

Duplicates ChEBI16974_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t0.sdf

Formula	C₅H₆N₂O₂
MW	126.11
InChIKey	PRJKNHOMHKJCEJ-HJYFZBQUNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.0368
PSA	65.98
MR	30.1325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.26849
PM7_Total_Energy_ev	-1658.04557
PM7_Electronic_Energy_ev	-7034.54205
PM7_Dipole_Debye	3.64582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	0.481
PM7_COSMO_Area_square_ang	151.98
PM7_COSMO_Volue_cubic_ang	143.9
PM7_Electron_Affinity_ev	-0.481
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	10.158
PM7_Global_Hardness_ev	5.079
PM7_Global_Softness_ev	0.19688915140775742
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-1.26975
PM7_Electrophilicity_ev	2.081276235479425
OPENEYE_Name	2-(1~{H}-imidazol-4-yl)acetic acid
SMILES	c1c(nc[nH]1)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c[nH]cn1
InChI	1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/f/h6,8H
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:5,1,2,3,4,7,6,9,8/rA:15nCCCCCNNOOHHHHHH/rB:;d1;;s3s4;d2s3;s1s2;d4;s4;s1;s2;s5;s5;s7;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4657,-3.4825,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;.8064,1.0907,0;-.7601,-3.8866,0;
Duplicates	ChEBI16974_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16974_t0.sdf