CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189069 (2531102)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey ILNHISCJYNWYNT-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

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 -1.47

logP 1.2373

PSA 55.12

MR 44.8693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.21502

PM7_Total_Energy_ev -2107.52824

PM7_Electronic_Energy_ev -11565.70255

PM7_Dipole_Debye 4.2924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 198.86

PM7_COSMO_Volue_cubic_ang 211.52

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 9.53

PM7_Global_Hardness_ev 4.765

PM7_Global_Softness_ev 0.2098635886673662

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -1.19125

PM7_Electrophilicity_ev 2.831901888772298

OPENEYE_Name 1-isobutylimidazole-2-carboxylic acid

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

Canonical_SMILES CC(Cn1ccnc1C(=O)O)C

InChI 1/C8H12N2O2/c1-6(2)5-10-4-3-9-7(10)8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H12N2O2/c1-6(2)5-10-4-3-9-7(10)8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:5,6,1,2,7,8,3,4,9,10,11,12/E:(1,2)(11,12)/F:5,6,1,2,7,8,3,4,9,10,12,11/E:(1,2)/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s3;;;;s5s6s7;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-.5024,3.5411,0;.4961,4.5426,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;-.5031,4.0411,0;-.5016,3.0411,0;-1.0024,3.5403,0;-.0039,4.5418,0;.9961,4.5434,0;.4953,5.0426,0;.9992,2.5434,0;-.0008,2.5418,0;.9976,3.5434,0;2.9495,2.3914,0;

Duplicates CHEMBL5189069

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189069.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189069.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189069.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	ILNHISCJYNWYNT-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
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	-1.47
logP	1.2373
PSA	55.12
MR	44.8693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.21502
PM7_Total_Energy_ev	-2107.52824
PM7_Electronic_Energy_ev	-11565.70255
PM7_Dipole_Debye	4.2924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	198.86
PM7_COSMO_Volue_cubic_ang	211.52
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	9.53
PM7_Global_Hardness_ev	4.765
PM7_Global_Softness_ev	0.2098635886673662
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-1.19125
PM7_Electrophilicity_ev	2.831901888772298
OPENEYE_Name	1-isobutylimidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)CC(C)C
Canonical_SMILES	CC(Cn1ccnc1C(=O)O)C
InChI	1/C8H12N2O2/c1-6(2)5-10-4-3-9-7(10)8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H12N2O2/c1-6(2)5-10-4-3-9-7(10)8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:5,6,1,2,7,8,3,4,9,10,11,12/E:(1,2)(11,12)/F:5,6,1,2,7,8,3,4,9,10,12,11/E:(1,2)/rA:24nCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s3;;;;s5s6s7;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-.5024,3.5411,0;.4961,4.5426,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;-.5031,4.0411,0;-.5016,3.0411,0;-1.0024,3.5403,0;-.0039,4.5418,0;.9961,4.5434,0;.4953,5.0426,0;.9992,2.5434,0;-.0008,2.5418,0;.9976,3.5434,0;2.9495,2.3914,0;
Duplicates	CHEMBL5189069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189069.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189069.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189069.sdf