CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189382_p0 (2531448)

Formula C₁₉H₁₆N₄O₂

MW 332.36

InChIKey KIFHEIMILGSCMR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.29268

PSA 79.94

MR 94.3462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.72889

PM7_Total_Energy_ev -3882.86747

PM7_Electronic_Energy_ev -27715.04925

PM7_Dipole_Debye 8.38133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 364.38

PM7_COSMO_Volue_cubic_ang 395.41

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 3.42726

OPENEYE_Name 4-cyano-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]benzamide

SMILES C(#N)c1ccc(cc1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ccc(cc1)C#N

InChI 1/C19H16N4O2/c1-23-17(14-7-9-16(25-2)10-8-14)12-21-19(23)22-18(24)15-5-3-13(11-20)4-6-15/h3-10,12H,1-2H3,(H,21,22,24)/f/h22H

InChI_3D 1S/C19H16N4O2/c1-23-17(14-7-9-16(25-2)10-8-14)12-21-19(23)22-18(24)15-5-3-13(11-20)4-6-15/h3-10,12H,1-2H3,(H,21,22,24)

AuxInfo 1/1/N:18,19,2,3,6,7,4,5,8,9,1,10,11,12,13,14,15,17,16,20,21,23,22,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1s2d3;s4d5;s6d7;s8d9;d10s12;;s13;;;t1;s10d16;s15s16s18;s16s17;d17;s14s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s23;/rC:6.8226,1.8238,0;5.1308,2.1883,0;5.6647,.5375,0;-1.9986,.589,0;-1.4631,2.2392,0;4.1744,1.8789,0;4.7083,.2281,0;-2.9548,.8992,0;-2.4193,2.5495,0;;5.8711,1.516,0;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;7.774,2.1315,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;5.2361,2.6771,0;6.0364,.203,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.8042,2.2151,0;4.6052,-.2611,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;

Duplicates CHEMBL5189382_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p0.sdf

Formula	C₁₉H₁₆N₄O₂
MW	332.36
InChIKey	KIFHEIMILGSCMR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.29268
PSA	79.94
MR	94.3462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.72889
PM7_Total_Energy_ev	-3882.86747
PM7_Electronic_Energy_ev	-27715.04925
PM7_Dipole_Debye	8.38133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	364.38
PM7_COSMO_Volue_cubic_ang	395.41
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	3.42726
OPENEYE_Name	4-cyano-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-2-yl]benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)Nc2ncc(n2C)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1cnc(n1C)NC(=O)c1ccc(cc1)C#N
InChI	1/C19H16N4O2/c1-23-17(14-7-9-16(25-2)10-8-14)12-21-19(23)22-18(24)15-5-3-13(11-20)4-6-15/h3-10,12H,1-2H3,(H,21,22,24)/f/h22H
InChI_3D	1S/C19H16N4O2/c1-23-17(14-7-9-16(25-2)10-8-14)12-21-19(23)22-18(24)15-5-3-13(11-20)4-6-15/h3-10,12H,1-2H3,(H,21,22,24)
AuxInfo	1/1/N:18,19,2,3,6,7,4,5,8,9,1,10,11,12,13,14,15,17,16,20,21,23,22,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;s1s2d3;s4d5;s6d7;s8d9;d10s12;;s13;;;t1;s10d16;s15s16s18;s16s17;d17;s14s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s23;/rC:6.8226,1.8238,0;5.1308,2.1883,0;5.6647,.5375,0;-1.9986,.589,0;-1.4631,2.2392,0;4.1744,1.8789,0;4.7083,.2281,0;-2.9548,.8992,0;-2.4193,2.5495,0;;5.8711,1.516,0;-1.2577,1.2606,0;3.9583,.8973,0;-3.1699,1.8811,0;-.3065,.9519,0;1.3131,.9519,0;3.0068,.5895,0;.4992,2.5426,0;-4.864,1.5203,0;7.774,2.1315,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;2.7976,-.3883,0;-4.1211,2.1897,0;5.2361,2.6771,0;6.0364,.203,0;-1.8938,.1001,0;-1.0912,2.5734,0;3.8042,2.2151,0;4.6052,-.2611,0;-3.3252,.5634,0;-2.522,3.0388,0;-.2944,-.4041,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-5.1987,1.8917,0;-4.5293,1.1489,0;-5.2354,1.1856,0;2.3692,1.7486,0;
Duplicates	CHEMBL5189382_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p0.sdf