CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189001_p0 (2531025)

Formula C₂₀H₂₀N₄O₂

MW 348.4

InChIKey ZMYTUDHTGNNWHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.80198

PSA 86.09

MR 99.7334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.14471

PM7_Total_Energy_ev -4059.53752

PM7_Electronic_Energy_ev -33632.36862

PM7_Dipole_Debye 6.21135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 360.83

PM7_COSMO_Volue_cubic_ang 430.45

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -5.028

PM7_Electronigativity_ev 5.028

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 3.0777677136596053

OPENEYE_Name 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3OC)CN)OC

Canonical_SMILES COc1cc(CN)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

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

AuxInfo 1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;-2.7531,-2.9523,0;-1.9423,-3.5376,0;-3.4304,-4.005,0;-2.7282,-4.5119,0;

Duplicates CHEMBL5189001_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p0.sdf

Formula	C₂₀H₂₀N₄O₂
MW	348.4
InChIKey	ZMYTUDHTGNNWHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.80198
PSA	86.09
MR	99.7334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.14471
PM7_Total_Energy_ev	-4059.53752
PM7_Electronic_Energy_ev	-33632.36862
PM7_Dipole_Debye	6.21135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	360.83
PM7_COSMO_Volue_cubic_ang	430.45
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-5.028
PM7_Electronigativity_ev	5.028
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	3.0777677136596053
OPENEYE_Name	4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3OC)CN)OC
Canonical_SMILES	COc1cc(CN)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
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
AuxInfo	1/0/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)/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/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;/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;-2.7531,-2.9523,0;-1.9423,-3.5376,0;-3.4304,-4.005,0;-2.7282,-4.5119,0;
Duplicates	CHEMBL5189001_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189001_p0.sdf