CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197584 (2540465)

Formula C₆H₈N₂O₂

MW 140.14

InChIKey FTZHODMUSZODBY-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP 0.6012

PSA 55.12

MR 35.2553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.08755

PM7_Total_Energy_ev -1807.588

PM7_Electronic_Energy_ev -8599.74416

PM7_Dipole_Debye 4.14165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -0.47

PM7_COSMO_Area_square_ang 166.04

PM7_COSMO_Volue_cubic_ang 165.21

PM7_Electron_Affinity_ev 0.47

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 9.542

PM7_Global_Hardness_ev 4.771

PM7_Global_Softness_ev 0.2095996646405366

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.19275

PM7_Electrophilicity_ev 2.8786502829595473

OPENEYE_Name 1-ethylimidazole-2-carboxylic acid

SMILES c1cn(c(n1)C(=O)O)CC

Canonical_SMILES CCn1ccnc1C(=O)O

InChI 1/C6H8N2O2/c1-2-8-4-3-7-5(8)6(9)10/h3-4H,2H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H8N2O2/c1-2-8-4-3-7-5(8)6(9)10/h3-4H,2H2,1H3,(H,9,10)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:5,6,1,2,3,4,7,8,10,9/rA:18nCCCCCCNNOOHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s6;d4;s4;s1;s2;s5;s5;s5;s6;s6;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0024,3.5418,0;.9976,3.5434,0;.4969,4.0426,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5197584

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197584.sdf

Formula	C₆H₈N₂O₂
MW	140.14
InChIKey	FTZHODMUSZODBY-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	0.6012
PSA	55.12
MR	35.2553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.08755
PM7_Total_Energy_ev	-1807.588
PM7_Electronic_Energy_ev	-8599.74416
PM7_Dipole_Debye	4.14165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-0.47
PM7_COSMO_Area_square_ang	166.04
PM7_COSMO_Volue_cubic_ang	165.21
PM7_Electron_Affinity_ev	0.47
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	9.542
PM7_Global_Hardness_ev	4.771
PM7_Global_Softness_ev	0.2095996646405366
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.19275
PM7_Electrophilicity_ev	2.8786502829595473
OPENEYE_Name	1-ethylimidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)CC
Canonical_SMILES	CCn1ccnc1C(=O)O
InChI	1/C6H8N2O2/c1-2-8-4-3-7-5(8)6(9)10/h3-4H,2H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H8N2O2/c1-2-8-4-3-7-5(8)6(9)10/h3-4H,2H2,1H3,(H,9,10)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:5,6,1,2,3,4,7,8,10,9/rA:18nCCCCCCNNOOHHHHHHHH/rB:d1;;s3;;s5;s1d3;s2s3s6;d4;s4;s1;s2;s5;s5;s5;s6;s6;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4976,3.5426,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0024,3.5418,0;.9976,3.5434,0;.4969,4.0426,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5197584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197584.sdf