CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28416_t0 (8203)

Formula C₅H₆N₂O₃

MW 142.11

InChIKey YHUKSLQXRSAEOH-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP -0.2576

PSA 86.21

MR 32.1555

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.62363

PM7_Total_Energy_ev -1953.0296

PM7_Electronic_Energy_ev -8625.89617

PM7_Dipole_Debye 5.07408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 0.431

PM7_COSMO_Area_square_ang 160.81

PM7_COSMO_Volue_cubic_ang 155.43

PM7_Electron_Affinity_ev -0.431

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 9.667

PM7_Global_Hardness_ev 4.8335

PM7_Global_Softness_ev 0.20688941760628943

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.208375

PM7_Electrophilicity_ev 2.004965992551981

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

SMILES c1nc(c([nH]1)O)CC(=O)O

Canonical_SMILES OC(=O)Cc1nc[nH]c1O

InChI 1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/f/h7-8H

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:5,1,2,4,3,6,7,10,8,9/rA:16nCCCCCNNOOOHHHHHH/rB:;d2;;s2s4;d1s2;s1s3;d4;s3;s4;s1;s5;s5;s7;s9;s10;/rC:1.3131,.9519,0;;-.3065,.9519,0;-1.1777,-1.6165,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-2.1721,-1.5106,0;-1.2577,1.2606,0;-.7722,-2.5306,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;.4999,2.0426,0;-1.6291,.9258,0;-1.0666,-2.9347,0;

Duplicates ChEBI28416_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t0.sdf

Formula	C₅H₆N₂O₃
MW	142.11
InChIKey	YHUKSLQXRSAEOH-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	-0.2576
PSA	86.21
MR	32.1555
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.62363
PM7_Total_Energy_ev	-1953.0296
PM7_Electronic_Energy_ev	-8625.89617
PM7_Dipole_Debye	5.07408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	0.431
PM7_COSMO_Area_square_ang	160.81
PM7_COSMO_Volue_cubic_ang	155.43
PM7_Electron_Affinity_ev	-0.431
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	9.667
PM7_Global_Hardness_ev	4.8335
PM7_Global_Softness_ev	0.20688941760628943
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.208375
PM7_Electrophilicity_ev	2.004965992551981
OPENEYE_Name	2-(5-hydroxy-1~{H}-imidazol-4-yl)acetic acid
SMILES	c1nc(c([nH]1)O)CC(=O)O
Canonical_SMILES	OC(=O)Cc1nc[nH]c1O
InChI	1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/f/h7-8H
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:5,1,2,4,3,6,7,10,8,9/rA:16nCCCCCNNOOOHHHHHH/rB:;d2;;s2s4;d1s2;s1s3;d4;s3;s4;s1;s5;s5;s7;s9;s10;/rC:1.3131,.9519,0;;-.3065,.9519,0;-1.1777,-1.6165,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-2.1721,-1.5106,0;-1.2577,1.2606,0;-.7722,-2.5306,0;1.7888,1.1058,0;-.1847,-1.1027,0;-.993,-.5138,0;.4999,2.0426,0;-1.6291,.9258,0;-1.0666,-2.9347,0;
Duplicates	ChEBI28416_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28416_t0.sdf