CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191054 (2533327)

Formula C₁₃H₁₄N₂O₂

MW 230.27

InChIKey UGMFGYDFGYQSNV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

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 -0.27

logP 2.192

PSA 55.12

MR 64.7083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.19635

PM7_Total_Energy_ev -2748.28384

PM7_Electronic_Energy_ev -17497.08276

PM7_Dipole_Debye 4.2225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 259.97

PM7_COSMO_Volue_cubic_ang 282.03

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 2.716552728453876

OPENEYE_Name 1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid

SMILES c1cc(ccc1CC)Cn2ccnc2C(=O)O

Canonical_SMILES CCc1ccc(cc1)Cn1ccnc1C(=O)O

InChI 1/C13H14N2O2/c1-2-10-3-5-11(6-4-10)9-15-8-7-14-12(15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H14N2O2/c1-2-10-3-5-11(6-4-10)9-15-8-7-14-12(15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,13,7,8,9,10,14,15,16,17/E:(3,4)(5,6)(16,17)/F:11,12,1,2,3,4,5,6,13,7,8,9,10,14,15,17,16/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;s7s11;s8;s5d9;s6s9s13;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s17;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4915,7.553,0;.493,6.553,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0085,7.5522,0;.9915,7.5538,0;.4907,8.053,0;-.007,6.5522,0;.993,6.5538,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5191054

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191054.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191054.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191054.sdf

Formula	C₁₃H₁₄N₂O₂
MW	230.27
InChIKey	UGMFGYDFGYQSNV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
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	-0.27
logP	2.192
PSA	55.12
MR	64.7083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.19635
PM7_Total_Energy_ev	-2748.28384
PM7_Electronic_Energy_ev	-17497.08276
PM7_Dipole_Debye	4.2225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	259.97
PM7_COSMO_Volue_cubic_ang	282.03
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	2.716552728453876
OPENEYE_Name	1-[(4-ethylphenyl)methyl]imidazole-2-carboxylic acid
SMILES	c1cc(ccc1CC)Cn2ccnc2C(=O)O
Canonical_SMILES	CCc1ccc(cc1)Cn1ccnc1C(=O)O
InChI	1/C13H14N2O2/c1-2-10-3-5-11(6-4-10)9-15-8-7-14-12(15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H14N2O2/c1-2-10-3-5-11(6-4-10)9-15-8-7-14-12(15)13(16)17/h3-8H,2,9H2,1H3,(H,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,13,7,8,9,10,14,15,16,17/E:(3,4)(5,6)(16,17)/F:11,12,1,2,3,4,5,6,13,7,8,9,10,14,15,17,16/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;;s7s11;s8;s5d9;s6s9s13;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s17;/rC:1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.4946,5.553,0;.4976,3.5426,0;1.3131,.9519,0;2.2646,1.2597,0;.4915,7.553,0;.493,6.553,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0085,7.5522,0;.9915,7.5538,0;.4907,8.053,0;-.007,6.5522,0;.993,6.5538,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5191054
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191054.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191054.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191054.sdf