CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104593_p0 (4772)

Formula C₁₉H₂₄N₄O₂

MW 340.42

InChIKey IQYRBWJVVBVMOS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 2.036

PSA 57.7

MR 104.313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.4289

PM7_Total_Energy_ev -3991.66838

PM7_Electronic_Energy_ev -30978.10577

PM7_Dipole_Debye 2.16793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.061

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 372.37

PM7_COSMO_Volue_cubic_ang 423.34

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.061

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 2.827876733921816

OPENEYE_Name ~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCNC(=O)c3ccncc3)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccncc1

InChI 1/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,19,18,15,16,13,14,9,10,11,12,20,23,22,21,24,25/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s9;;;s13;s14;;;s18;s7d8;s10s13s14;s15s16s18;s12s19;d12;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:1.7381,-9.0103,0;.875,-9.5153,0;1.738,-8.0102,0;.003,-9.0153,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-7.5102,0;-.0059,-8.0102,0;0,-1,0;-.0014,-6.0126,0;1.7334,-6.0126,0;-.0014,-5.0075,0;1.7334,-5.0075,0;-1.738,-8.0153,0;.866,-3.5,0;.866,-2.5,0;0,2.0104,0;.866,-6.5102,0;.866,-4.5,0;.866,-1.5,0;-.866,-1.5,0;-.8734,-7.5128,0;2.1718,-9.259,0;.8772,-10.0153,0;2.1707,-7.7596,0;-.4286,-9.2679,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1715,-6.4828,0;-.4939,-5.9262,0;2.2259,-5.9262,0;1.9036,-6.4828,0;-.4936,-5.0953,0;-.1742,-4.5383,0;1.9062,-4.5383,0;2.2257,-5.0953,0;-1.4867,-8.4476,0;-1.9893,-7.583,0;-2.1703,-8.2666,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;

Duplicates CHEMBL104593_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p0.sdf

Formula	C₁₉H₂₄N₄O₂
MW	340.42
InChIKey	IQYRBWJVVBVMOS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	2.036
PSA	57.7
MR	104.313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.4289
PM7_Total_Energy_ev	-3991.66838
PM7_Electronic_Energy_ev	-30978.10577
PM7_Dipole_Debye	2.16793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.061
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	372.37
PM7_COSMO_Volue_cubic_ang	423.34
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.061
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	2.827876733921816
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCNC(=O)c3ccncc3)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccncc1
InChI	1/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-8-20-9-7-16/h2-9H,10-15H2,1H3,(H,21,24)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,19,18,15,16,13,14,9,10,11,12,20,23,22,21,24,25/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s9;;;s13;s14;;;s18;s7d8;s10s13s14;s15s16s18;s12s19;d12;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:1.7381,-9.0103,0;.875,-9.5153,0;1.738,-8.0102,0;.003,-9.0153,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-7.5102,0;-.0059,-8.0102,0;0,-1,0;-.0014,-6.0126,0;1.7334,-6.0126,0;-.0014,-5.0075,0;1.7334,-5.0075,0;-1.738,-8.0153,0;.866,-3.5,0;.866,-2.5,0;0,2.0104,0;.866,-6.5102,0;.866,-4.5,0;.866,-1.5,0;-.866,-1.5,0;-.8734,-7.5128,0;2.1718,-9.259,0;.8772,-10.0153,0;2.1707,-7.7596,0;-.4286,-9.2679,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1715,-6.4828,0;-.4939,-5.9262,0;2.2259,-5.9262,0;1.9036,-6.4828,0;-.4936,-5.0953,0;-.1742,-4.5383,0;1.9062,-4.5383,0;2.2257,-5.0953,0;-1.4867,-8.4476,0;-1.9893,-7.583,0;-2.1703,-8.2666,0;1.366,-3.5,0;.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;
Duplicates	CHEMBL104593_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104593_p0.sdf