CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16194_t1 (12905)

Formula C₄H₃N₂O₂

MW 111.08

InChIKey NKWCGTOZTHZDHB-QZNYZWEZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 0.1079

PSA 65.98

MR 25.547

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.11838

PM7_Total_Energy_ev -1496.32044

PM7_Electronic_Energy_ev -5629.40551

PM7_Dipole_Debye 7.08293

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.228

PM7_LUMO_Energy_ev 4.361

PM7_COSMO_Area_square_ang 131.22

PM7_COSMO_Volue_cubic_ang 119.85

PM7_Electron_Affinity_ev -4.361

PM7_Ionization_Energy_ev 5.228

PM7_Energy_Gap_ev 9.589

PM7_Global_Hardness_ev 4.7945

PM7_Global_Softness_ev 0.20857232245281052

PM7_Chemical_Potential_ev -0.4335

PM7_Electronigativity_ev 0.4335

PM7_Back_Donation_Energy_ev -1.198625

PM7_Electrophilicity_ev 0.019597690061528835

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

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

Canonical_SMILES OC(=O)c1cnc[nH]1

InChI 1/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)/p-1/fC4H3N2O2/h6H/q-1

InChI_3D 1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8/E:(7,8)/F:m/E:m/rA:11nCCCCNNOO-HHH/rB:;d1;s3;s2s3;s1d2;d4;s4;s1;s2;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;-.2944,-.4041,0;1.7888,1.1058,0;.4999,2.0426,0;

Duplicates DB16194_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t1.sdf

Formula	C₄H₃N₂O₂
MW	111.08
InChIKey	NKWCGTOZTHZDHB-QZNYZWEZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	0.1079
PSA	65.98
MR	25.547
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.11838
PM7_Total_Energy_ev	-1496.32044
PM7_Electronic_Energy_ev	-5629.40551
PM7_Dipole_Debye	7.08293
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.228
PM7_LUMO_Energy_ev	4.361
PM7_COSMO_Area_square_ang	131.22
PM7_COSMO_Volue_cubic_ang	119.85
PM7_Electron_Affinity_ev	-4.361
PM7_Ionization_Energy_ev	5.228
PM7_Energy_Gap_ev	9.589
PM7_Global_Hardness_ev	4.7945
PM7_Global_Softness_ev	0.20857232245281052
PM7_Chemical_Potential_ev	-0.4335
PM7_Electronigativity_ev	0.4335
PM7_Back_Donation_Energy_ev	-1.198625
PM7_Electrophilicity_ev	0.019597690061528835
OPENEYE_Name	1~{H}-imidazole-5-carboxylate
SMILES	c1c([nH]cn1)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cnc[nH]1
InChI	1/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)/p-1/fC4H3N2O2/h6H/q-1
InChI_3D	1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8/E:(7,8)/F:m/E:m/rA:11nCCCCNNOO-HHH/rB:;d1;s3;s2s3;s1d2;d4;s4;s1;s2;s5;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;-.2944,-.4041,0;1.7888,1.1058,0;.4999,2.0426,0;
Duplicates	DB16194_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t1.sdf