CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188886 (2530898)

Formula C₇H₁₀N₂O₂

MW 154.17

InChIKey RZFBZKBGPJXOTM-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

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 -1.68

logP 1.1622

PSA 55.12

MR 40.0623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.80146

PM7_Total_Energy_ev -1957.6068

PM7_Electronic_Energy_ev -10074.57031

PM7_Dipole_Debye 4.43789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.941

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 181.92

PM7_COSMO_Volue_cubic_ang 187.3

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 9.941

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 2.8280332281808622

OPENEYE_Name 1-isopropylimidazole-2-carboxylic acid

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

Canonical_SMILES OC(=O)c1nccn1C(C)C

InChI 1/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)

AuxInfo 1/1/N:5,6,1,2,7,3,4,8,9,10,11/E:(1,2)(10,11)/F:5,6,1,2,7,3,4,8,9,11,10/E:(1,2)/rA:21nCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s3;;;s5s6;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4965,4.2926,0;-.502,3.2911,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;3.0068,.5895,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0035,4.2918,0;.9965,4.2934,0;.4957,4.7926,0;-.5012,2.7911,0;-.5027,3.7911,0;-1.002,3.2903,0;.998,3.2934,0;3.4826,.7434,0;

Duplicates CHEMBL5188886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188886.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188886.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188886.sdf

Formula	C₇H₁₀N₂O₂
MW	154.17
InChIKey	RZFBZKBGPJXOTM-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
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	-1.68
logP	1.1622
PSA	55.12
MR	40.0623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.80146
PM7_Total_Energy_ev	-1957.6068
PM7_Electronic_Energy_ev	-10074.57031
PM7_Dipole_Debye	4.43789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.941
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	181.92
PM7_COSMO_Volue_cubic_ang	187.3
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	9.941
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	2.8280332281808622
OPENEYE_Name	1-isopropylimidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)C(C)C
Canonical_SMILES	OC(=O)c1nccn1C(C)C
InChI	1/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)
AuxInfo	1/1/N:5,6,1,2,7,3,4,8,9,10,11/E:(1,2)(10,11)/F:5,6,1,2,7,3,4,8,9,11,10/E:(1,2)/rA:21nCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s3;;;s5s6;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4965,4.2926,0;-.502,3.2911,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;3.0068,.5895,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0035,4.2918,0;.9965,4.2934,0;.4957,4.7926,0;-.5012,2.7911,0;-.5027,3.7911,0;-1.002,3.2903,0;.998,3.2934,0;3.4826,.7434,0;
Duplicates	CHEMBL5188886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188886.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188886.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188886.sdf