CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199449 (2542413)

Formula C₂₇H₂₈N₄O₃

MW 456.54

InChIKey SNEKTGKEJZPHKE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.9423

PSA 67.79

MR 140.314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.69801

PM7_Total_Energy_ev -5322.52467

PM7_Electronic_Energy_ev -47397.88073

PM7_Dipole_Debye 3.81727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 480.82

PM7_COSMO_Volue_cubic_ang 561.06

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.6946541188802566

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

SMILES c1ccc(cc1)C(=CC=Cc2ccc(cc2OC)OC)C(=O)N3CCN(CC3)c4ncccn4

Canonical_SMILES COc1cc(OC)ccc1/C=C/C=C(/C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI 1/C27H28N4O3/c1-33-23-13-12-22(25(20-23)34-2)10-6-11-24(21-8-4-3-5-9-21)26(32)30-16-18-31(19-17-30)27-28-14-7-15-29-27/h3-15,20H,16-19H2,1-2H3

InChI_3D 1S/C27H28N4O3/c1-33-23-13-12-22(25(20-23)34-2)10-6-11-24(21-8-4-3-5-9-21)26(32)30-16-18-31(19-17-30)27-28-14-7-15-29-27/h3-15,20H,16-19H2,1-2H3/b10-6+,24-11+

AuxInfo 1/0/N:26,27,1,2,3,18,8,4,5,17,19,6,7,10,11,24,25,22,23,9,12,13,14,20,15,21,16,28,29,31,30,32,33,34/E:(4,5)(8,9)(14,15)(16,17)(18,19)(28,29)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s8;d4s5;s6;s7d9;s9d13;;s13;w17;s18;s12w19;s20;;;s22;s23;;;s10d16;d11s16;s16s22s23;s21s24s25;d21;s14s26;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:9.129,6.2441,0;9.129,5.244,0;8.2659,6.7491,0;8.2571,4.7439,0;7.3939,6.249,0;2.6227,4.5025,0;1.7553,4.0049,0;;.8877,5.5075,0;0,1.0051,0;.8674,-.4976,0;7.3851,5.2439,0;2.6227,5.5077,0;.8877,4.5023,0;1.7551,6.0153,0;1.7348,1.0051,0;4.1407,6.3783,0;5.0053,5.8758,0;5.0024,4.8758,0;5.867,4.3733,0;5.8641,3.3733,0;4.116,1.3708,0;3.253,2.8757,0;4.9879,1.8709,0;4.1249,3.3757,0;.024,3.001,0;.889,7.5152,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;4.9966,2.8758,0;6.7287,2.8708,0;.0225,4.001,0;1.7551,7.0153,0;9.5628,6.4928,0;9.5617,4.9934,0;8.2681,7.2491,0;8.2571,4.2439,0;6.9624,6.5015,0;3.0554,4.2519,0;1.7553,3.5049,0;-.4327,-.2506,0;.4539,5.7562,0;-.4337,1.2538,0;.8674,-.9976,0;4.1422,6.8783,0;5.4391,6.1245,0;4.5687,4.627,0;3.7928,.9893,0;4.436,.9866,0;3.0829,3.3459,0;2.7605,2.7894,0;5.1567,1.4002,0;5.4809,1.9544,0;4.4459,3.7591,0;3.8039,3.7591,0;.524,3.0018,0;-.476,3.0003,0;.0247,2.501,0;.6391,7.0822,0;1.139,7.9483,0;.456,7.7652,0;

Duplicates CHEMBL5199449

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199449.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199449.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199449.sdf

Formula	C₂₇H₂₈N₄O₃
MW	456.54
InChIKey	SNEKTGKEJZPHKE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.9423
PSA	67.79
MR	140.314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.69801
PM7_Total_Energy_ev	-5322.52467
PM7_Electronic_Energy_ev	-47397.88073
PM7_Dipole_Debye	3.81727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	480.82
PM7_COSMO_Volue_cubic_ang	561.06
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.6946541188802566
OPENEYE_Name	(2~{E},4~{E})-5-(2,4-dimethoxyphenyl)-2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
SMILES	c1ccc(cc1)C(=CC=Cc2ccc(cc2OC)OC)C(=O)N3CCN(CC3)c4ncccn4
Canonical_SMILES	COc1cc(OC)ccc1/C=C/C=C(/C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1
InChI	1/C27H28N4O3/c1-33-23-13-12-22(25(20-23)34-2)10-6-11-24(21-8-4-3-5-9-21)26(32)30-16-18-31(19-17-30)27-28-14-7-15-29-27/h3-15,20H,16-19H2,1-2H3
InChI_3D	1S/C27H28N4O3/c1-33-23-13-12-22(25(20-23)34-2)10-6-11-24(21-8-4-3-5-9-21)26(32)30-16-18-31(19-17-30)27-28-14-7-15-29-27/h3-15,20H,16-19H2,1-2H3/b10-6+,24-11+
AuxInfo	1/0/N:26,27,1,2,3,18,8,4,5,17,19,6,7,10,11,24,25,22,23,9,12,13,14,20,15,21,16,28,29,31,30,32,33,34/E:(4,5)(8,9)(14,15)(16,17)(18,19)(28,29)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s8;d4s5;s6;s7d9;s9d13;;s13;w17;s18;s12w19;s20;;;s22;s23;;;s10d16;d11s16;s16s22s23;s21s24s25;d21;s14s26;s15s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:9.129,6.2441,0;9.129,5.244,0;8.2659,6.7491,0;8.2571,4.7439,0;7.3939,6.249,0;2.6227,4.5025,0;1.7553,4.0049,0;;.8877,5.5075,0;0,1.0051,0;.8674,-.4976,0;7.3851,5.2439,0;2.6227,5.5077,0;.8877,4.5023,0;1.7551,6.0153,0;1.7348,1.0051,0;4.1407,6.3783,0;5.0053,5.8758,0;5.0024,4.8758,0;5.867,4.3733,0;5.8641,3.3733,0;4.116,1.3708,0;3.253,2.8757,0;4.9879,1.8709,0;4.1249,3.3757,0;.024,3.001,0;.889,7.5152,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;4.9966,2.8758,0;6.7287,2.8708,0;.0225,4.001,0;1.7551,7.0153,0;9.5628,6.4928,0;9.5617,4.9934,0;8.2681,7.2491,0;8.2571,4.2439,0;6.9624,6.5015,0;3.0554,4.2519,0;1.7553,3.5049,0;-.4327,-.2506,0;.4539,5.7562,0;-.4337,1.2538,0;.8674,-.9976,0;4.1422,6.8783,0;5.4391,6.1245,0;4.5687,4.627,0;3.7928,.9893,0;4.436,.9866,0;3.0829,3.3459,0;2.7605,2.7894,0;5.1567,1.4002,0;5.4809,1.9544,0;4.4459,3.7591,0;3.8039,3.7591,0;.524,3.0018,0;-.476,3.0003,0;.0247,2.501,0;.6391,7.0822,0;1.139,7.9483,0;.456,7.7652,0;
Duplicates	CHEMBL5199449
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199449.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199449.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199449.sdf