CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190432 (2532656)

Formula C₂₆H₂₆N₄O₃

MW 442.52

InChIKey WGVSYKBTUWJQKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.6393

PSA 78.79

MR 135.845

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.28133

PM7_Total_Energy_ev -5172.91937

PM7_Electronic_Energy_ev -44639.45498

PM7_Dipole_Debye 3.16341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 464.55

PM7_COSMO_Volue_cubic_ang 537.41

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.9089324490854844

OPENEYE_Name (2~{E},4~{E})-5-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one

SMILES c1ccc(cc1)C(=CC=Cc2ccc(c(c2)OC)O)C(=O)N3CCN(CC3)c4ncccn4

Canonical_SMILES COc1cc(/C=C/C=C(/C(=O)N2CCN(CC2)c2ncccn2)c2ccccc2)ccc1O

InChI 1/C26H26N4O3/c1-33-24-19-20(11-12-23(24)31)7-5-10-22(21-8-3-2-4-9-21)25(32)29-15-17-30(18-16-29)26-27-13-6-14-28-26/h2-14,19,31H,15-18H2,1H3

InChI_3D 1S/C26H26N4O3/c1-33-24-19-20(11-12-23(24)31)7-5-10-22(21-8-3-2-4-9-21)25(32)29-15-17-30(18-16-29)26-27-13-6-14-28-26/h2-14,19,31H,15-18H2,1H3/b7-5+,22-10+

AuxInfo 1/0/N:26,1,2,3,18,8,17,4,5,19,6,7,10,11,24,25,22,23,9,13,12,20,14,15,21,16,27,28,30,29,32,31,33/E:(3,4)(8,9)(13,14)(15,16)(17,18)(27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s8;d4s5;s6d9;s7;s9d14;;s13;w17;s18;s12w19;s20;;;s22;s23;;s10d16;d11s16;s16s22s23;s21s24s25;d21;s14;s15s26;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;s32;/rC:9.9907,4.7416,0;9.1276,5.2466,0;9.9907,3.7415,0;8.2556,4.7465,0;9.1187,3.2414,0;8.4506,-1.1342,0;9.313,-1.6405,0;;9.3248,.3646,0;0,1.0051,0;.8674,-.4976,0;8.2468,3.7414,0;8.4521,-.1342,0;10.1857,-1.1417,0;10.196,-.1366,0;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;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;11.9281,-.1441,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;5.867,4.3733,0;11.0481,-1.648,0;11.0642,.3596,0;10.4244,4.9903,0;9.1297,5.7466,0;10.4234,3.4909,0;7.824,4.999,0;9.1188,2.7414,0;8.0165,-1.3824,0;9.3101,-2.1405,0;-.4327,-.2506,0;9.3255,.8646,0;-.4337,1.2538,0;.8674,-.9976,0;7.1538,.1195,0;8.0241,1.617,0;6.2921,1.622,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;11.6762,-.5761,0;12.1799,.2878,0;12.36,-.396,0;11.0444,-2.148,0;

Duplicates CHEMBL5190432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190432.sdf

Formula	C₂₆H₂₆N₄O₃
MW	442.52
InChIKey	WGVSYKBTUWJQKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.6393
PSA	78.79
MR	135.845
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.28133
PM7_Total_Energy_ev	-5172.91937
PM7_Electronic_Energy_ev	-44639.45498
PM7_Dipole_Debye	3.16341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	464.55
PM7_COSMO_Volue_cubic_ang	537.41
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.9089324490854844
OPENEYE_Name	(2~{E},4~{E})-5-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
SMILES	c1ccc(cc1)C(=CC=Cc2ccc(c(c2)OC)O)C(=O)N3CCN(CC3)c4ncccn4
Canonical_SMILES	COc1cc(/C=C/C=C(/C(=O)N2CCN(CC2)c2ncccn2)c2ccccc2)ccc1O
InChI	1/C26H26N4O3/c1-33-24-19-20(11-12-23(24)31)7-5-10-22(21-8-3-2-4-9-21)25(32)29-15-17-30(18-16-29)26-27-13-6-14-28-26/h2-14,19,31H,15-18H2,1H3
InChI_3D	1S/C26H26N4O3/c1-33-24-19-20(11-12-23(24)31)7-5-10-22(21-8-3-2-4-9-21)25(32)29-15-17-30(18-16-29)26-27-13-6-14-28-26/h2-14,19,31H,15-18H2,1H3/b7-5+,22-10+
AuxInfo	1/0/N:26,1,2,3,18,8,17,4,5,19,6,7,10,11,24,25,22,23,9,13,12,20,14,15,21,16,27,28,30,29,32,31,33/E:(3,4)(8,9)(13,14)(15,16)(17,18)(27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;s8;d4s5;s6d9;s7;s9d14;;s13;w17;s18;s12w19;s20;;;s22;s23;;s10d16;d11s16;s16s22s23;s21s24s25;d21;s14;s15s26;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;s32;/rC:9.9907,4.7416,0;9.1276,5.2466,0;9.9907,3.7415,0;8.2556,4.7465,0;9.1187,3.2414,0;8.4506,-1.1342,0;9.313,-1.6405,0;;9.3248,.3646,0;0,1.0051,0;.8674,-.4976,0;8.2468,3.7414,0;8.4521,-.1342,0;10.1857,-1.1417,0;10.196,-.1366,0;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;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;11.9281,-.1441,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;5.867,4.3733,0;11.0481,-1.648,0;11.0642,.3596,0;10.4244,4.9903,0;9.1297,5.7466,0;10.4234,3.4909,0;7.824,4.999,0;9.1188,2.7414,0;8.0165,-1.3824,0;9.3101,-2.1405,0;-.4327,-.2506,0;9.3255,.8646,0;-.4337,1.2538,0;.8674,-.9976,0;7.1538,.1195,0;8.0241,1.617,0;6.2921,1.622,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;11.6762,-.5761,0;12.1799,.2878,0;12.36,-.396,0;11.0444,-2.148,0;
Duplicates	CHEMBL5190432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190432.sdf