CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188213 (2530172)

Formula C₂₃H₂₄ClFN₄O

MW 426.92

InChIKey AQGGPUSETGACHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.5609

PSA 51.02

MR 121.272

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.66414

PM7_Total_Energy_ev -4921.51539

PM7_Electronic_Energy_ev -40013.33016

PM7_Dipole_Debye 2.33158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 427.32

PM7_COSMO_Volue_cubic_ang 497.76

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.0477609576893845

OPENEYE_Name 3-[5-chloro-6-[4-[(3-fluorophenyl)methyl]-1-piperidyl]-3-pyridyl]-2,6-dimethyl-pyrimidin-4-one

SMILES c1cc(cc(c1)F)CC2CCN(CC2)c3c(cc(cn3)n4c(=O)cc(nc4C)C)Cl

Canonical_SMILES Fc1cccc(c1)CC1CCN(CC1)c1ncc(cc1Cl)n1c(C)nc(cc1=O)C

InChI 1/C23H24ClFN4O/c1-15-10-22(30)29(16(2)27-15)20-13-21(24)23(26-14-20)28-8-6-17(7-9-28)11-18-4-3-5-19(25)12-18/h3-5,10,12-14,17H,6-9,11H2,1-2H3

InChI_3D 1S/C23H24ClFN4O/c1-15-10-22(30)29(16(2)27-15)20-13-21(24)23(26-14-20)28-8-6-17(7-9-28)11-18-4-3-5-19(25)12-18/h3-5,10,12-14,17H,6-9,11H2,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,16,17,18,19,12,23,4,5,6,13,15,20,7,9,8,10,14,11,30,29,24,25,27,26,28/E:(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d10;;d12;s12;;;;s16;s17;s16s17;s13;s15;s7s20;d6s11;s13d15;s8s14s15;s11s18s19;d14;s9;s10;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:4.1326,7.29,0;3.791,6.3502,0;5.123,7.4621,0;5.42,5.7528,0;;-.8675,1.5027,0;4.4297,5.5807,0;-.8675,.4975,0;5.7717,6.6944,0;.8675,.4975,0;.8675,1.5027,0;-3.4764,-.0114,0;-3.4722,-1.0114,0;-2.6067,.4924,0;-1.7371,-1.0087,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;3.479,3.0002,0;-4.3375,-1.5126,0;-.8718,-1.5099,0;4.084,4.6423,0;0,2.0104,0;-2.6069,-1.5125,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6111,1.4924,0;6.7569,6.8656,0;1.7328,-.0038,0;3.8116,7.6734,0;3.2984,6.2646,0;5.2938,7.9321,0;5.7394,5.368,0;0,-.5,0;-1.3012,1.7514,0;-3.9102,.2374,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;3.9712,2.9124,0;-4.0869,-1.9453,0;-4.5881,-1.08,0;-4.7702,-1.7633,0;-1.1225,-1.9426,0;-.6212,-1.0773,0;-.4392,-1.7606,0;4.5532,4.4695,0;3.6148,4.8152,0;

Duplicates CHEMBL5188213

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188213.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188213.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188213.sdf

Formula	C₂₃H₂₄ClFN₄O
MW	426.92
InChIKey	AQGGPUSETGACHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.5609
PSA	51.02
MR	121.272
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.66414
PM7_Total_Energy_ev	-4921.51539
PM7_Electronic_Energy_ev	-40013.33016
PM7_Dipole_Debye	2.33158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	427.32
PM7_COSMO_Volue_cubic_ang	497.76
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.0477609576893845
OPENEYE_Name	3-[5-chloro-6-[4-[(3-fluorophenyl)methyl]-1-piperidyl]-3-pyridyl]-2,6-dimethyl-pyrimidin-4-one
SMILES	c1cc(cc(c1)F)CC2CCN(CC2)c3c(cc(cn3)n4c(=O)cc(nc4C)C)Cl
Canonical_SMILES	Fc1cccc(c1)CC1CCN(CC1)c1ncc(cc1Cl)n1c(C)nc(cc1=O)C
InChI	1/C23H24ClFN4O/c1-15-10-22(30)29(16(2)27-15)20-13-21(24)23(26-14-20)28-8-6-17(7-9-28)11-18-4-3-5-19(25)12-18/h3-5,10,12-14,17H,6-9,11H2,1-2H3
InChI_3D	1S/C23H24ClFN4O/c1-15-10-22(30)29(16(2)27-15)20-13-21(24)23(26-14-20)28-8-6-17(7-9-28)11-18-4-3-5-19(25)12-18/h3-5,10,12-14,17H,6-9,11H2,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,16,17,18,19,12,23,4,5,6,13,15,20,7,9,8,10,14,11,30,29,24,25,27,26,28/E:(6,7)(8,9)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d10;;d12;s12;;;;s16;s17;s16s17;s13;s15;s7s20;d6s11;s13d15;s8s14s15;s11s18s19;d14;s9;s10;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:4.1326,7.29,0;3.791,6.3502,0;5.123,7.4621,0;5.42,5.7528,0;;-.8675,1.5027,0;4.4297,5.5807,0;-.8675,.4975,0;5.7717,6.6944,0;.8675,.4975,0;.8675,1.5027,0;-3.4764,-.0114,0;-3.4722,-1.0114,0;-2.6067,.4924,0;-1.7371,-1.0087,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;3.479,3.0002,0;-4.3375,-1.5126,0;-.8718,-1.5099,0;4.084,4.6423,0;0,2.0104,0;-2.6069,-1.5125,0;-1.7328,-.0038,0;1.735,2.0001,0;-2.6111,1.4924,0;6.7569,6.8656,0;1.7328,-.0038,0;3.8116,7.6734,0;3.2984,6.2646,0;5.2938,7.9321,0;5.7394,5.368,0;0,-.5,0;-1.3012,1.7514,0;-3.9102,.2374,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;3.9712,2.9124,0;-4.0869,-1.9453,0;-4.5881,-1.08,0;-4.7702,-1.7633,0;-1.1225,-1.9426,0;-.6212,-1.0773,0;-.4392,-1.7606,0;4.5532,4.4695,0;3.6148,4.8152,0;
Duplicates	CHEMBL5188213
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188213.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188213.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188213.sdf