CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28280_t1 (8127)

Formula C₄H₄N₃O₂

MW 126.09

InChIKey PWCLNQLPYQVWAB-KWTVYZAENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP 0.2713

PSA 92

MR 29.9514

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.70002

PM7_Total_Energy_ev -1695.89396

PM7_Electronic_Energy_ev -7014.59382

PM7_Dipole_Debye 6.79786

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.267

PM7_LUMO_Energy_ev 4.439

PM7_COSMO_Area_square_ang 142.11

PM7_COSMO_Volue_cubic_ang 133.07

PM7_Electron_Affinity_ev -4.439

PM7_Ionization_Energy_ev 4.267

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev 0.086

PM7_Electronigativity_ev -0.086

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 0.0008495290604181024

OPENEYE_Name 4-amino-1~{H}-imidazole-5-carboxylate

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

Canonical_SMILES Nc1nc[nH]c1C(=O)O

InChI 1/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)/p-1/fC4H4N3O2/h6H/q-1

InChI_3D 1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9/E:(8,9)/F:m/E:m/rA:13nCCCCNNNOO-HHHH/rB:;d2;s2;s1s2;d1s3;s3;d4;s4;s1;s5;s7;s7;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;.8072,.5907,0;1.3079,-.9519,0;-.2824,-1.7601,0;-1.1595,1.2867,0;-1.6941,-.3608,0;2.0953,.1539,0;.8064,1.0907,0;-.0796,-2.2172,0;-.7795,-1.7072,0;

Duplicates ChEBI28280_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t1.sdf

Formula	C₄H₄N₃O₂
MW	126.09
InChIKey	PWCLNQLPYQVWAB-KWTVYZAENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	0.2713
PSA	92
MR	29.9514
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.70002
PM7_Total_Energy_ev	-1695.89396
PM7_Electronic_Energy_ev	-7014.59382
PM7_Dipole_Debye	6.79786
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.267
PM7_LUMO_Energy_ev	4.439
PM7_COSMO_Area_square_ang	142.11
PM7_COSMO_Volue_cubic_ang	133.07
PM7_Electron_Affinity_ev	-4.439
PM7_Ionization_Energy_ev	4.267
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	0.086
PM7_Electronigativity_ev	-0.086
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	0.0008495290604181024
OPENEYE_Name	4-amino-1~{H}-imidazole-5-carboxylate
SMILES	c1[nH]c(c(n1)N)C(=O)[O-]
Canonical_SMILES	Nc1nc[nH]c1C(=O)O
InChI	1/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)/p-1/fC4H4N3O2/h6H/q-1
InChI_3D	1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9/E:(8,9)/F:m/E:m/rA:13nCCCCNNNOO-HHHH/rB:;d2;s2;s1s2;d1s3;s3;d4;s4;s1;s5;s7;s7;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;.8072,.5907,0;1.3079,-.9519,0;-.2824,-1.7601,0;-1.1595,1.2867,0;-1.6941,-.3608,0;2.0953,.1539,0;.8064,1.0907,0;-.0796,-2.2172,0;-.7795,-1.7072,0;
Duplicates	ChEBI28280_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t1.sdf