CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194553_p0 (2537168)

Formula C₁₂H₁₂N₂O₂

MW 216.24

InChIKey YFRNSZULRBZDAD-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

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 -0.69

logP 1.938

PSA 55.12

MR 59.9013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.56516

PM7_Total_Energy_ev -2598.30604

PM7_Electronic_Energy_ev -15925.57671

PM7_Dipole_Debye 3.69705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 242.69

PM7_COSMO_Volue_cubic_ang 257.7

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 2.6842968919800043

OPENEYE_Name 1-benzyl-4-methyl-imidazole-2-carboxylic acid

SMILES c1ccc(cc1)Cn2cc(nc2C(=O)O)C

Canonical_SMILES Cc1cn(c(n1)C(=O)O)Cc1ccccc1

InChI 1/C12H12N2O2/c1-9-7-14(11(13-9)12(15)16)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H12N2O2/c1-9-7-14(11(13-9)12(15)16)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,8,7,9,10,13,14,15,16/E:(3,4)(5,6)(15,16)/F:11,1,2,3,4,5,6,12,8,7,9,10,13,14,16,15/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s8;s7;s8d9;s6s9s12;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s16;/rC:.8011,4.6011,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;;.8041,2.5907,0;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;3.3133,-.3624,0;2.7803,1.2856,0;.8003,5.1011,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;-.4756,.1543,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;1.3057,1.5915,0;.3057,1.5899,0;3.256,1.4395,0;

Duplicates CHEMBL5194553_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194553_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194553_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194553_p0.sdf

Formula	C₁₂H₁₂N₂O₂
MW	216.24
InChIKey	YFRNSZULRBZDAD-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
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	-0.69
logP	1.938
PSA	55.12
MR	59.9013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.56516
PM7_Total_Energy_ev	-2598.30604
PM7_Electronic_Energy_ev	-15925.57671
PM7_Dipole_Debye	3.69705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	242.69
PM7_COSMO_Volue_cubic_ang	257.7
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	2.6842968919800043
OPENEYE_Name	1-benzyl-4-methyl-imidazole-2-carboxylic acid
SMILES	c1ccc(cc1)Cn2cc(nc2C(=O)O)C
Canonical_SMILES	Cc1cn(c(n1)C(=O)O)Cc1ccccc1
InChI	1/C12H12N2O2/c1-9-7-14(11(13-9)12(15)16)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H12N2O2/c1-9-7-14(11(13-9)12(15)16)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,8,7,9,10,13,14,15,16/E:(3,4)(5,6)(15,16)/F:11,1,2,3,4,5,6,12,8,7,9,10,13,14,16,15/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;s8;s7;s8d9;s6s9s12;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s16;/rC:.8011,4.6011,0;1.6693,4.1049,0;-.0657,4.1023,0;1.6709,3.0997,0;-.0641,3.0971,0;;.8041,2.5907,0;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;-.2824,-1.7601,0;.8057,1.5907,0;1.3079,-.9519,0;.8072,.5907,0;3.3133,-.3624,0;2.7803,1.2856,0;.8003,5.1011,0;2.1016,4.3562,0;-.4987,4.3522,0;2.105,2.8517,0;-.4975,2.8477,0;-.4756,.1543,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;1.3057,1.5915,0;.3057,1.5899,0;3.256,1.4395,0;
Duplicates	CHEMBL5194553_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194553_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194553_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194553_p0.sdf