CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190208 (2532385)

Formula C₂₃H₂₄N₄O₂

MW 388.47

InChIKey GSCOJMCSKJDTFK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.8721

PSA 57.7

MR 121.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.46311

PM7_Total_Energy_ev -4482.82587

PM7_Electronic_Energy_ev -36213.98695

PM7_Dipole_Debye 5.75134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.793

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 415.7

PM7_COSMO_Volue_cubic_ang 470.48

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 7.793

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -4.085

PM7_Electronigativity_ev 4.085

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 2.2501651833872707

OPENEYE_Name 2-methoxy-~{N}-[4-[4-(2-pyridyl)piperazin-1-yl]phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)c4ccccn4)OC

Canonical_SMILES COc1ccccc1C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccccn1

InChI 1/C23H24N4O2/c1-29-21-7-3-2-6-20(21)23(28)25-18-9-11-19(12-10-18)26-14-16-27(17-15-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C23H24N4O2/c1-29-21-7-3-2-6-20(21)23(28)25-18-9-11-19(12-10-18)26-14-16-27(17-15-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3,(H,25,28)

AuxInfo 1/1/N:23,1,2,3,4,5,10,11,8,9,6,7,12,19,20,21,22,15,14,13,16,17,18,24,27,25,26,28,29/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s7;s2;s3;s4;d5;s6d7;s8d9;d10s13;d11;s13;;;s19;s20;;d12s17;s14s19s20;s17s21s22;s15s18;d18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s27;/rC:9.5574,6.4926,0;10.4249,5.9951,0;;-.8675,.4975,0;8.6899,5.9951,0;5.2094,2.9925,0;4.3464,4.4976,0;6.0815,3.4925,0;5.2184,4.9976,0;10.4249,4.9899,0;.8675,.4975,0;-.8675,1.5027,0;8.6899,4.9899,0;4.3463,3.4975,0;6.0904,4.4976,0;9.5574,4.4822,0;.8675,1.5027,0;7.8224,4.4925,0;3.4787,2.0001,0;2.6157,3.505,0;2.6067,1.5001,0;1.7438,3.0051,0;10.4234,2.9822,0;0,2.0104,0;3.4788,3.0001,0;1.735,2.0001,0;6.9578,4.995,0;7.8194,3.4925,0;9.5574,3.4822,0;9.5574,6.9926,0;10.8575,6.2458,0;0,-.5,0;-1.3001,.2469,0;8.2572,6.2458,0;5.2072,2.4925,0;3.9137,4.7482,0;6.513,3.2399,0;5.2184,5.4976,0;10.8586,4.7412,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9712,2.0864,0;3.6487,1.5299,0;2.2958,3.8893,0;2.9389,3.8865,0;2.9277,1.1168,0;2.2857,1.1168,0;1.2508,2.9216,0;1.5751,3.4757,0;10.6734,3.4153,0;10.1734,2.5492,0;10.8564,2.7322,0;6.9593,5.495,0;

Duplicates CHEMBL5190208

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190208.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190208.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190208.sdf

Formula	C₂₃H₂₄N₄O₂
MW	388.47
InChIKey	GSCOJMCSKJDTFK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.8721
PSA	57.7
MR	121.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.46311
PM7_Total_Energy_ev	-4482.82587
PM7_Electronic_Energy_ev	-36213.98695
PM7_Dipole_Debye	5.75134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.793
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	415.7
PM7_COSMO_Volue_cubic_ang	470.48
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	7.793
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-4.085
PM7_Electronigativity_ev	4.085
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	2.2501651833872707
OPENEYE_Name	2-methoxy-~{N}-[4-[4-(2-pyridyl)piperazin-1-yl]phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)c4ccccn4)OC
Canonical_SMILES	COc1ccccc1C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccccn1
InChI	1/C23H24N4O2/c1-29-21-7-3-2-6-20(21)23(28)25-18-9-11-19(12-10-18)26-14-16-27(17-15-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C23H24N4O2/c1-29-21-7-3-2-6-20(21)23(28)25-18-9-11-19(12-10-18)26-14-16-27(17-15-26)22-8-4-5-13-24-22/h2-13H,14-17H2,1H3,(H,25,28)
AuxInfo	1/1/N:23,1,2,3,4,5,10,11,8,9,6,7,12,19,20,21,22,15,14,13,16,17,18,24,27,25,26,28,29/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s7;s2;s3;s4;d5;s6d7;s8d9;d10s13;d11;s13;;;s19;s20;;d12s17;s14s19s20;s17s21s22;s15s18;d18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s27;/rC:9.5574,6.4926,0;10.4249,5.9951,0;;-.8675,.4975,0;8.6899,5.9951,0;5.2094,2.9925,0;4.3464,4.4976,0;6.0815,3.4925,0;5.2184,4.9976,0;10.4249,4.9899,0;.8675,.4975,0;-.8675,1.5027,0;8.6899,4.9899,0;4.3463,3.4975,0;6.0904,4.4976,0;9.5574,4.4822,0;.8675,1.5027,0;7.8224,4.4925,0;3.4787,2.0001,0;2.6157,3.505,0;2.6067,1.5001,0;1.7438,3.0051,0;10.4234,2.9822,0;0,2.0104,0;3.4788,3.0001,0;1.735,2.0001,0;6.9578,4.995,0;7.8194,3.4925,0;9.5574,3.4822,0;9.5574,6.9926,0;10.8575,6.2458,0;0,-.5,0;-1.3001,.2469,0;8.2572,6.2458,0;5.2072,2.4925,0;3.9137,4.7482,0;6.513,3.2399,0;5.2184,5.4976,0;10.8586,4.7412,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9712,2.0864,0;3.6487,1.5299,0;2.2958,3.8893,0;2.9389,3.8865,0;2.9277,1.1168,0;2.2857,1.1168,0;1.2508,2.9216,0;1.5751,3.4757,0;10.6734,3.4153,0;10.1734,2.5492,0;10.8564,2.7322,0;6.9593,5.495,0;
Duplicates	CHEMBL5190208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190208.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190208.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190208.sdf