CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189001_p7 (2531026)

Formula C₂₀H₂₁N₄O₂

MW 349.41

InChIKey ZMYTUDHTGNNWHO-YFNFNOAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.38488

PSA 87.71

MR 100.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.50287

PM7_Total_Energy_ev -4066.60916

PM7_Electronic_Energy_ev -33937.24837

PM7_Dipole_Debye 16.0807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.73

PM7_LUMO_Energy_ev -4.037

PM7_COSMO_Area_square_ang 365.72

PM7_COSMO_Volue_cubic_ang 431.33

PM7_Electron_Affinity_ev 4.037

PM7_Ionization_Energy_ev 11.73

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -7.8835

PM7_Electronigativity_ev 7.8835

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 8.078717307942286

OPENEYE_Name [4-[5-(4-cyanophenyl)-1-methyl-imidazol-4-yl]-3,5-dimethoxy-phenyl]methylammonium

SMILES C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3OC)C[NH3+])OC

Canonical_SMILES COc1cc(C[NH3+])cc(c1c1ncn(c1c1ccc(cc1)C#N)C)OC

InChI 1/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3/p+1/fC20H21N4O2/h22H/q+1

InChI_3D 1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,2,3,4,5,6,7,1,20,8,9,12,10,13,14,11,15,16,21,24,22,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(16,17)(25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;s4d5;;d6s7;s6d11;d7s11;s11;s10d15;;;;s12;t1;d8s15;s8s16s17;s20;s13s18;s14s19;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s24;s24;/rC:-4.8345,2.4212,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;-.7674,-2.5342,0;-2.1727,-1.5165,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-.5889,-.8082,0;-1.7624,-2.4341,0;-.1785,-1.7259,0;-1.588,-.6989,0;;-.3065,.9519,0;.4992,2.5426,0;1.2229,-2.7437,0;-1.4098,1.024,0;-2.3477,-3.2449,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-2.933,-4.0558,0;.816,-1.8302,0;-1.9963,.214,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-.5632,-2.9906,0;-2.6702,-1.4665,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;.7662,-2.9471,0;1.6797,-2.5403,0;1.4264,-3.2004,0;-1.0048,.7307,0;-1.8148,1.3172,0;-1.1166,1.4289,0;-1.9423,-3.5376,0;-2.7531,-2.9523,0;-2.5275,-4.3484,0;-3.3384,-3.7631,0;-3.2256,-4.4612,0;

Duplicates CHEMBL5189001_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p7.sdf

Formula	C₂₀H₂₁N₄O₂
MW	349.41
InChIKey	ZMYTUDHTGNNWHO-YFNFNOAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.38488
PSA	87.71
MR	100.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.50287
PM7_Total_Energy_ev	-4066.60916
PM7_Electronic_Energy_ev	-33937.24837
PM7_Dipole_Debye	16.0807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.73
PM7_LUMO_Energy_ev	-4.037
PM7_COSMO_Area_square_ang	365.72
PM7_COSMO_Volue_cubic_ang	431.33
PM7_Electron_Affinity_ev	4.037
PM7_Ionization_Energy_ev	11.73
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-7.8835
PM7_Electronigativity_ev	7.8835
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	8.078717307942286
OPENEYE_Name	[4-[5-(4-cyanophenyl)-1-methyl-imidazol-4-yl]-3,5-dimethoxy-phenyl]methylammonium
SMILES	C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3OC)C[NH3+])OC
Canonical_SMILES	COc1cc(C[NH3+])cc(c1c1ncn(c1c1ccc(cc1)C#N)C)OC
InChI	1/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3/p+1/fC20H21N4O2/h22H/q+1
InChI_3D	1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,2,3,4,5,6,7,1,20,8,9,12,10,13,14,11,15,16,21,24,22,23,25,26/E:(2,3)(4,5)(6,7)(8,9)(16,17)(25,26)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;s4d5;;d6s7;s6d11;d7s11;s11;s10d15;;;;s12;t1;d8s15;s8s16s17;s20;s13s18;s14s19;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s24;s24;/rC:-4.8345,2.4212,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;-.7674,-2.5342,0;-2.1727,-1.5165,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-.5889,-.8082,0;-1.7624,-2.4341,0;-.1785,-1.7259,0;-1.588,-.6989,0;;-.3065,.9519,0;.4992,2.5426,0;1.2229,-2.7437,0;-1.4098,1.024,0;-2.3477,-3.2449,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-2.933,-4.0558,0;.816,-1.8302,0;-1.9963,.214,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-.5632,-2.9906,0;-2.6702,-1.4665,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;.7662,-2.9471,0;1.6797,-2.5403,0;1.4264,-3.2004,0;-1.0048,.7307,0;-1.8148,1.3172,0;-1.1166,1.4289,0;-1.9423,-3.5376,0;-2.7531,-2.9523,0;-2.5275,-4.3484,0;-3.3384,-3.7631,0;-3.2256,-4.4612,0;
Duplicates	CHEMBL5189001_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p7.sdf