CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192138 (2534500)

Formula C₂₆H₂₆N₄O₂

MW 426.52

InChIKey OUXCTQDKOOVBPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 3.9337

PSA 58.56

MR 133.822

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.59413

PM7_Total_Energy_ev -4877.60333

PM7_Electronic_Energy_ev -42933.03313

PM7_Dipole_Debye 4.18196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 449.84

PM7_COSMO_Volue_cubic_ang 527.18

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.8048578492349794

OPENEYE_Name (2~{E},4~{E})-5-(2-methoxyphenyl)-2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one

SMILES c1ccc(cc1)C(=CC=Cc2ccccc2OC)C(=O)N3CCN(CC3)c4ncccn4

Canonical_SMILES COc1ccccc1/C=C/C=C(/C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI 1/C26H26N4O2/c1-32-24-14-6-5-11-22(24)12-7-13-23(21-9-3-2-4-10-21)25(31)29-17-19-30(20-18-29)26-27-15-8-16-28-26/h2-16H,17-20H2,1H3

InChI_3D 1S/C26H26N4O2/c1-32-24-14-6-5-11-22(24)12-7-13-23(21-9-3-2-4-10-21)25(31)29-17-19-30(20-18-29)26-27-15-8-16-28-26/h2-16H,17-20H2,1H3/b12-7+,23-13+

AuxInfo 1/0/N:26,1,2,3,4,5,18,10,6,7,8,17,19,9,11,12,24,25,22,23,13,14,20,15,21,16,27,28,30,29,31,32/E:(3,4)(9,10)(15,16)(17,18)(19,20)(27,28)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;s10;d6s7;d8;d9s14;;s14;w17;s18;s13w19;s20;;;s22;s23;;s11d16;d12s16;s16s22s23;s21s24s25;d21;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:9.9907,4.7416,0;9.1276,5.2466,0;9.9907,3.7415,0;10.1872,-.134,0;10.1902,-1.1341,0;8.2556,4.7465,0;9.1187,3.2414,0;9.3226,.3684,0;9.3197,-1.6367,0;;0,1.0051,0;.8674,-.4976,0;8.2468,3.7414,0;8.4521,-.1342,0;8.4462,-1.1393,0;1.7348,1.0051,0;7.5875,.3683,0;7.5904,1.3683,0;6.7258,1.8708,0;6.7287,2.8708,0;5.8641,3.3733,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;7.5803,-2.6394,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;5.867,4.3733,0;7.5802,-1.6394,0;10.4244,4.9903,0;9.1297,5.7466,0;10.4234,3.4909,0;10.6202,.116,0;10.6235,-1.3834,0;7.824,4.999,0;9.1188,2.7414,0;9.3233,.8684,0;9.3212,-2.1367,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;7.1538,.1195,0;8.0241,1.617,0;6.2921,1.622,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;8.0803,-2.6394,0;7.0803,-2.6394,0;7.5803,-3.1394,0;

Duplicates CHEMBL5192138

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192138.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192138.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192138.sdf

Formula	C₂₆H₂₆N₄O₂
MW	426.52
InChIKey	OUXCTQDKOOVBPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	3.9337
PSA	58.56
MR	133.822
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.59413
PM7_Total_Energy_ev	-4877.60333
PM7_Electronic_Energy_ev	-42933.03313
PM7_Dipole_Debye	4.18196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	449.84
PM7_COSMO_Volue_cubic_ang	527.18
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.8048578492349794
OPENEYE_Name	(2~{E},4~{E})-5-(2-methoxyphenyl)-2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
SMILES	c1ccc(cc1)C(=CC=Cc2ccccc2OC)C(=O)N3CCN(CC3)c4ncccn4
Canonical_SMILES	COc1ccccc1/C=C/C=C(/C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1
InChI	1/C26H26N4O2/c1-32-24-14-6-5-11-22(24)12-7-13-23(21-9-3-2-4-10-21)25(31)29-17-19-30(20-18-29)26-27-15-8-16-28-26/h2-16H,17-20H2,1H3
InChI_3D	1S/C26H26N4O2/c1-32-24-14-6-5-11-22(24)12-7-13-23(21-9-3-2-4-10-21)25(31)29-17-19-30(20-18-29)26-27-15-8-16-28-26/h2-16H,17-20H2,1H3/b12-7+,23-13+
AuxInfo	1/0/N:26,1,2,3,4,5,18,10,6,7,8,17,19,9,11,12,24,25,22,23,13,14,20,15,21,16,27,28,30,29,31,32/E:(3,4)(9,10)(15,16)(17,18)(19,20)(27,28)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;s10;d6s7;d8;d9s14;;s14;w17;s18;s13w19;s20;;;s22;s23;;s11d16;d12s16;s16s22s23;s21s24s25;d21;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;/rC:9.9907,4.7416,0;9.1276,5.2466,0;9.9907,3.7415,0;10.1872,-.134,0;10.1902,-1.1341,0;8.2556,4.7465,0;9.1187,3.2414,0;9.3226,.3684,0;9.3197,-1.6367,0;;0,1.0051,0;.8674,-.4976,0;8.2468,3.7414,0;8.4521,-.1342,0;8.4462,-1.1393,0;1.7348,1.0051,0;7.5875,.3683,0;7.5904,1.3683,0;6.7258,1.8708,0;6.7287,2.8708,0;5.8641,3.3733,0;3.4654,.9977,0;2.6024,2.5026,0;4.3373,1.4977,0;3.4743,3.0026,0;7.5803,-2.6394,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;5.867,4.3733,0;7.5802,-1.6394,0;10.4244,4.9903,0;9.1297,5.7466,0;10.4234,3.4909,0;10.6202,.116,0;10.6235,-1.3834,0;7.824,4.999,0;9.1188,2.7414,0;9.3233,.8684,0;9.3212,-2.1367,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;7.1538,.1195,0;8.0241,1.617,0;6.2921,1.622,0;3.1422,.6162,0;3.7854,.6135,0;2.4323,2.9728,0;2.1099,2.4163,0;4.5061,1.0271,0;4.8303,1.5812,0;3.7953,3.386,0;3.1533,3.386,0;8.0803,-2.6394,0;7.0803,-2.6394,0;7.5803,-3.1394,0;
Duplicates	CHEMBL5192138
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192138.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192138.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192138.sdf