CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198530 (2541453)

Formula C₁₂H₁₂N₂O₂

MW 216.24

InChIKey PAEKINJCRJYADU-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 -0.63

logP 1.938

PSA 55.12

MR 59.9013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.55629

PM7_Total_Energy_ev -2598.35092

PM7_Electronic_Energy_ev -15848.02031

PM7_Dipole_Debye 4.40639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 241.36

PM7_COSMO_Volue_cubic_ang 259.29

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.7190008673026886

OPENEYE_Name 1-(p-tolylmethyl)imidazole-2-carboxylic acid

SMILES c1cc(ccc1C)Cn2ccnc2C(=O)O

Canonical_SMILES Cc1ccc(cc1)Cn1ccnc1C(=O)O

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

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

AuxInfo 1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14,15,16/E:(2,3)(4,5)(15,16)/F:11,1,2,3,4,5,6,12,7,8,9,10,13,14,16,15/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;s7;s8;s5d9;s6s9s12;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s16;/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;.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;-.007,6.5522,0;.993,6.5538,0;.4923,7.053,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5198530

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198530.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198530.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198530.sdf

Formula	C₁₂H₁₂N₂O₂
MW	216.24
InChIKey	PAEKINJCRJYADU-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	-0.63
logP	1.938
PSA	55.12
MR	59.9013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.55629
PM7_Total_Energy_ev	-2598.35092
PM7_Electronic_Energy_ev	-15848.02031
PM7_Dipole_Debye	4.40639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	241.36
PM7_COSMO_Volue_cubic_ang	259.29
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.7190008673026886
OPENEYE_Name	1-(p-tolylmethyl)imidazole-2-carboxylic acid
SMILES	c1cc(ccc1C)Cn2ccnc2C(=O)O
Canonical_SMILES	Cc1ccc(cc1)Cn1ccnc1C(=O)O
InChI	1/C12H12N2O2/c1-9-2-4-10(5-3-9)8-14-7-6-13-11(14)12(15)16/h2-7H,8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H12N2O2/c1-9-2-4-10(5-3-9)8-14-7-6-13-11(14)12(15)16/h2-7H,8H2,1H3,(H,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,6,12,7,8,9,10,13,14,15,16/E:(2,3)(4,5)(15,16)/F:11,1,2,3,4,5,6,12,7,8,9,10,13,14,16,15/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s9;s7;s8;s5d9;s6s9s12;d10;s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s16;/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;.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;-.007,6.5522,0;.993,6.5538,0;.4923,7.053,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5198530
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198530.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198530.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198530.sdf