CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105369_p0 (5568)

Formula C₂₀H₂₂FN₅O

MW 367.43

InChIKey ZUEGCTDXCINXIG-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.2391

PSA 73.05

MR 108.471

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.97533

PM7_Total_Energy_ev -4444.62885

PM7_Electronic_Energy_ev -35015.61538

PM7_Dipole_Debye 8.13959

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 381.43

PM7_COSMO_Volue_cubic_ang 433.26

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.377

PM7_Electronigativity_ev 4.377

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 2.5161713947990543

OPENEYE_Name 1-(4-fluorophenyl)-3-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]urea

SMILES c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)Nc1ccc(cc1)F

InChI 1/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)/f/h23,25H

InChI_3D 1S/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)

AuxInfo 1/1/N:20,4,5,2,3,1,6,15,16,17,18,7,19,12,11,8,10,13,9,14,27,22,24,21,25,23,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;s8;s1d9;s2d3;s4d5;s6;;;;s15;s16;s8s15s16;;s9d13;s7s10;s17s18s20;s11s14;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s25;/rC:.868,.5079,0;-.8596,-4.5045,0;-2.5946,-4.5069,0;-.8582,-5.5097,0;-2.5932,-5.5121,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7278,-4.0082,0;-1.725,-6.0186,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-1.7292,-3.0082,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.7236,-7.0186,0;.868,1.0079,0;-.4273,-4.2533,0;-3.0276,-4.2569,0;-.4241,-5.7578,0;-3.0266,-5.7615,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-2.1626,-2.7588,0;-1.2987,-1.2576,0;

Duplicates CHEMBL105369_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p0.sdf

Formula	C₂₀H₂₂FN₅O
MW	367.43
InChIKey	ZUEGCTDXCINXIG-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.2391
PSA	73.05
MR	108.471
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.97533
PM7_Total_Energy_ev	-4444.62885
PM7_Electronic_Energy_ev	-35015.61538
PM7_Dipole_Debye	8.13959
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	381.43
PM7_COSMO_Volue_cubic_ang	433.26
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.377
PM7_Electronigativity_ev	4.377
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	2.5161713947990543
OPENEYE_Name	1-(4-fluorophenyl)-3-[3-(1-methyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]urea
SMILES	c1cc(nc2c1[nH]cc2C3CCN(CC3)C)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)Nc1ccc(cc1)F
InChI	1/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)/f/h23,25H
InChI_3D	1S/C20H22FN5O/c1-26-10-8-13(9-11-26)16-12-22-17-6-7-18(24-19(16)17)25-20(27)23-15-4-2-14(21)3-5-15/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,27)
AuxInfo	1/1/N:20,4,5,2,3,1,6,15,16,17,18,7,19,12,11,8,10,13,9,14,27,22,24,21,25,23,26/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;s8;s1d9;s2d3;s4d5;s6;;;;s15;s16;s8s15s16;;s9d13;s7s10;s17s18s20;s11s14;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s22;s24;s25;/rC:.868,.5079,0;-.8596,-4.5045,0;-2.5946,-4.5069,0;-.8582,-5.5097,0;-2.5932,-5.5121,0;;3.2858,-.5036,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-1.7278,-4.0082,0;-1.725,-6.0186,0;0,-1.0058,0;-.8639,-2.507,0;3.6215,-3.0551,0;2.0122,-2.4067,0;3.2458,-3.9875,0;1.6365,-3.339,0;3.0028,-2.2695,0;1.8776,-5.0617,0;.868,-1.5037,0;2.6938,.311,0;2.2514,-4.1342,0;-1.7292,-3.0082,0;-.8653,-1.507,0;.0028,-3.0058,0;-1.7236,-7.0186,0;.868,1.0079,0;-.4273,-4.2533,0;-3.0276,-4.2569,0;-.4241,-5.7578,0;-3.0266,-5.7615,0;-.4337,.2487,0;3.7858,-.5036,0;3.955,-2.6826,0;4.046,-3.3193,0;1.5231,-2.3027,0;2.0302,-1.907,0;3.7351,-4.09,0;3.2307,-4.4873,0;1.3008,-3.7096,0;1.2128,-3.0736,0;3.4438,-2.0339,0;2.3414,-5.2486,0;1.4139,-4.8748,0;1.6907,-5.5255,0;2.8483,.7865,0;-2.1626,-2.7588,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL105369_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105369_p0.sdf