CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189721 (2531835)

Formula C₂₅H₂₄N₄O₂

MW 412.49

InChIKey LBFITFJKBJHKIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.6307

PSA 69.56

MR 129.353

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.55359

PM7_Total_Energy_ev -4728.26616

PM7_Electronic_Energy_ev -39750.94231

PM7_Dipole_Debye 3.78052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 441.98

PM7_COSMO_Volue_cubic_ang 502.58

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.0259262796027504

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

SMILES c1ccc(cc1)C(=CC=Cc2cccc(c2)O)C(=O)N3CCN(CC3)c4ncccn4

Canonical_SMILES Oc1cccc(c1)/C=C/C=C(/C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI 1/C25H24N4O2/c30-22-11-4-7-20(19-22)8-5-12-23(21-9-2-1-3-10-21)24(31)28-15-17-29(18-16-28)25-26-13-6-14-27-25/h1-14,19,30H,15-18H2

InChI_3D 1S/C25H24N4O2/c30-22-11-4-7-20(19-22)8-5-12-23(21-9-2-1-3-10-21)24(31)28-15-17-29(18-16-28)25-26-13-6-14-27-25/h1-14,19,30H,15-18H2/b8-5+,23-12+

AuxInfo 1/0/N:1,2,3,4,18,9,7,17,5,6,8,19,11,12,24,25,22,23,10,14,13,15,20,21,16,26,27,29,28,31,30/E:(2,3)(9,10)(13,14)(15,16)(17,18)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d9;s9;d5s6;s7d10;d8s10;;s14;w17;s18;s13w19;s20;;;s22;s23;s11d16;d12s16;s16s22s23;s21s24s25;d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:9.9907,4.7416,0;9.1276,5.2466,0;9.9907,3.7415,0;9.313,-1.6405,0;8.2556,4.7465,0;9.1187,3.2414,0;8.4506,-1.1342,0;10.1857,-1.1417,0;;9.3248,.3646,0;0,1.0051,0;.8674,-.4976,0;8.2468,3.7414,0;8.4521,-.1342,0;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;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;5.867,4.3733,0;11.0642,.3596,0;10.4244,4.9903,0;9.1297,5.7466,0;10.4234,3.4909,0;9.3101,-2.1405,0;7.824,4.999,0;9.1188,2.7414,0;8.0165,-1.3824,0;10.6169,-1.3949,0;-.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;11.4961,.1077,0;

Duplicates CHEMBL5189721

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189721.sdf

Formula	C₂₅H₂₄N₄O₂
MW	412.49
InChIKey	LBFITFJKBJHKIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.6307
PSA	69.56
MR	129.353
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.55359
PM7_Total_Energy_ev	-4728.26616
PM7_Electronic_Energy_ev	-39750.94231
PM7_Dipole_Debye	3.78052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	441.98
PM7_COSMO_Volue_cubic_ang	502.58
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.0259262796027504
OPENEYE_Name	(2~{E},4~{E})-5-(3-hydroxyphenyl)-2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
SMILES	c1ccc(cc1)C(=CC=Cc2cccc(c2)O)C(=O)N3CCN(CC3)c4ncccn4
Canonical_SMILES	Oc1cccc(c1)/C=C/C=C(/C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1
InChI	1/C25H24N4O2/c30-22-11-4-7-20(19-22)8-5-12-23(21-9-2-1-3-10-21)24(31)28-15-17-29(18-16-28)25-26-13-6-14-27-25/h1-14,19,30H,15-18H2
InChI_3D	1S/C25H24N4O2/c30-22-11-4-7-20(19-22)8-5-12-23(21-9-2-1-3-10-21)24(31)28-15-17-29(18-16-28)25-26-13-6-14-27-25/h1-14,19,30H,15-18H2/b8-5+,23-12+
AuxInfo	1/0/N:1,2,3,4,18,9,7,17,5,6,8,19,11,12,24,25,22,23,10,14,13,15,20,21,16,26,27,29,28,31,30/E:(2,3)(9,10)(13,14)(15,16)(17,18)(26,27)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d9;s9;d5s6;s7d10;d8s10;;s14;w17;s18;s13w19;s20;;;s22;s23;s11d16;d12s16;s16s22s23;s21s24s25;d21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:9.9907,4.7416,0;9.1276,5.2466,0;9.9907,3.7415,0;9.313,-1.6405,0;8.2556,4.7465,0;9.1187,3.2414,0;8.4506,-1.1342,0;10.1857,-1.1417,0;;9.3248,.3646,0;0,1.0051,0;.8674,-.4976,0;8.2468,3.7414,0;8.4521,-.1342,0;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;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;5.867,4.3733,0;11.0642,.3596,0;10.4244,4.9903,0;9.1297,5.7466,0;10.4234,3.4909,0;9.3101,-2.1405,0;7.824,4.999,0;9.1188,2.7414,0;8.0165,-1.3824,0;10.6169,-1.3949,0;-.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;11.4961,.1077,0;
Duplicates	CHEMBL5189721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189721.sdf