CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28280_t0 (8126)

Formula C₄H₅N₃O₂

MW 127.1

InChIKey PWCLNQLPYQVWAB-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP 0.2713

PSA 92

MR 29.9514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.88634

PM7_Total_Energy_ev -1707.68205

PM7_Electronic_Energy_ev -7218.47495

PM7_Dipole_Debye 6.5084

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 145.59

PM7_COSMO_Volue_cubic_ang 136.19

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.157206016734559

OPENEYE_Name 5-amino-1~{H}-imidazole-4-carboxylic acid

SMILES c1nc(c([nH]1)N)C(=O)O

Canonical_SMILES Nc1c(nc[nH]1)C(=O)O

InChI 1/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)/f/h7-8H

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:1,2,3,4,7,5,6,9,8/rA:14nCCCCNNNOOHHHHH/rB:;d2;s2;d1s2;s1s3;s3;d4;s4;s1;s6;s7;s7;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-1.5832,-.7024,0;-.1833,-1.7223,0;1.7888,1.1058,0;.4999,2.0426,0;-1.6291,.9258,0;-1.3618,1.7496,0;-.4778,-2.1264,0;

Duplicates ChEBI28280_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t0.sdf

Formula	C₄H₅N₃O₂
MW	127.1
InChIKey	PWCLNQLPYQVWAB-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	0.2713
PSA	92
MR	29.9514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.88634
PM7_Total_Energy_ev	-1707.68205
PM7_Electronic_Energy_ev	-7218.47495
PM7_Dipole_Debye	6.5084
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	145.59
PM7_COSMO_Volue_cubic_ang	136.19
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.157206016734559
OPENEYE_Name	5-amino-1~{H}-imidazole-4-carboxylic acid
SMILES	c1nc(c([nH]1)N)C(=O)O
Canonical_SMILES	Nc1c(nc[nH]1)C(=O)O
InChI	1/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)/f/h7-8H
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:1,2,3,4,7,5,6,9,8/rA:14nCCCCNNNOOHHHHH/rB:;d2;s2;d1s2;s1s3;s3;d4;s4;s1;s6;s7;s7;s9;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-1.5832,-.7024,0;-.1833,-1.7223,0;1.7888,1.1058,0;.4999,2.0426,0;-1.6291,.9258,0;-1.3618,1.7496,0;-.4778,-2.1264,0;
Duplicates	ChEBI28280_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28280_t0.sdf