CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16194_t0 (12904)

Formula C₄H₄N₂O₂

MW 112.09

InChIKey NKWCGTOZTHZDHB-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP 0.1079

PSA 65.98

MR 25.547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.1538

PM7_Total_Energy_ev -1507.86902

PM7_Electronic_Energy_ev -5838.00875

PM7_Dipole_Debye 5.18878

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.309

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 133.37

PM7_COSMO_Volue_cubic_ang 121.6

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 10.309

PM7_Energy_Gap_ev 9.964

PM7_Global_Hardness_ev 4.982

PM7_Global_Softness_ev 0.20072260136491368

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -1.2455

PM7_Electrophilicity_ev 2.8479455038137296

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

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

Canonical_SMILES OC(=O)c1c[nH]cn1

InChI 1/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)/f/h5,7H

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:1,2,3,4,6,5,8,7/rA:12nCCCCNNOOHHHH/rB:;d1;s3;d2s3;s1s2;d4;s4;s1;s2;s6;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.2767,-1.6543,0;.1232,-2.6742,0;-.4756,.1543,0;2.0953,.1539,0;.8064,1.0907,0;-.1713,-3.0783,0;

Duplicates DB16194_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t0.sdf

Formula	C₄H₄N₂O₂
MW	112.09
InChIKey	NKWCGTOZTHZDHB-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	0.1079
PSA	65.98
MR	25.547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.1538
PM7_Total_Energy_ev	-1507.86902
PM7_Electronic_Energy_ev	-5838.00875
PM7_Dipole_Debye	5.18878
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.309
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	133.37
PM7_COSMO_Volue_cubic_ang	121.6
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	10.309
PM7_Energy_Gap_ev	9.964
PM7_Global_Hardness_ev	4.982
PM7_Global_Softness_ev	0.20072260136491368
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-1.2455
PM7_Electrophilicity_ev	2.8479455038137296
OPENEYE_Name	1~{H}-imidazole-4-carboxylic acid
SMILES	c1c(nc[nH]1)C(=O)O
Canonical_SMILES	OC(=O)c1c[nH]cn1
InChI	1/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)/f/h5,7H
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:1,2,3,4,6,5,8,7/rA:12nCCCCNNOOHHHH/rB:;d1;s3;d2s3;s1s2;d4;s4;s1;s2;s6;s8;/rC:;1.6196,0,0;.3065,-.9519,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.2767,-1.6543,0;.1232,-2.6742,0;-.4756,.1543,0;2.0953,.1539,0;.8064,1.0907,0;-.1713,-3.0783,0;
Duplicates	DB16194_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16194_t0.sdf