CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189382_p7 (2531449)

Formula C₁₉H₁₇N₄O₂

MW 333.37

InChIKey KIFHEIMILGSCMR-HEWVKTQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.50688

PSA 82.84

MR 95.3089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.35569

PM7_Total_Energy_ev -3890.39619

PM7_Electronic_Energy_ev -28128.81208

PM7_Dipole_Debye 5.13875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.931

PM7_LUMO_Energy_ev -4.457

PM7_COSMO_Area_square_ang 364.74

PM7_COSMO_Volue_cubic_ang 395.05

PM7_Electron_Affinity_ev 4.457

PM7_Ionization_Energy_ev 11.931

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -8.194

PM7_Electronigativity_ev 8.194

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 8.98336044955847

OPENEYE_Name 4-cyano-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide

SMILES C(#N)c1ccc(cc1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)c1c[nH]c(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)/p+1/fC19H17N4O2/h21-22H/q+1

InChI_3D 1S/C19H17N4O2/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/h3-10,12,21H,1-2H3,(H,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:42nCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHH/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;s21;/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;1.2948,-.4048,0;

Duplicates CHEMBL5189382_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p7.sdf

Formula	C₁₉H₁₇N₄O₂
MW	333.37
InChIKey	KIFHEIMILGSCMR-HEWVKTQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.50688
PSA	82.84
MR	95.3089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.35569
PM7_Total_Energy_ev	-3890.39619
PM7_Electronic_Energy_ev	-28128.81208
PM7_Dipole_Debye	5.13875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.931
PM7_LUMO_Energy_ev	-4.457
PM7_COSMO_Area_square_ang	364.74
PM7_COSMO_Volue_cubic_ang	395.05
PM7_Electron_Affinity_ev	4.457
PM7_Ionization_Energy_ev	11.931
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-8.194
PM7_Electronigativity_ev	8.194
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	8.98336044955847
OPENEYE_Name	4-cyano-~{N}-[5-(4-methoxyphenyl)-1-methyl-imidazol-3-ium-2-yl]benzamide
SMILES	C(#N)c1ccc(cc1)C(=O)Nc2[nH+]cc(n2C)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1c[nH]c(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)/p+1/fC19H17N4O2/h21-22H/q+1
InChI_3D	1S/C19H17N4O2/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/h3-10,12,21H,1-2H3,(H,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:42nCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHH/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;s21;/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;1.2948,-.4048,0;
Duplicates	CHEMBL5189382_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189382_p7.sdf