CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186780 (2528647)

Formula C₂₅H₂₅FN₄O₃

MW 448.5

InChIKey AEAKSVDSAHEHPK-IGBJZSFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.8929

PSA 92.35

MR 124.683

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.53253

PM7_Total_Energy_ev -5504.57701

PM7_Electronic_Energy_ev -47060.85548

PM7_Dipole_Debye 2.87095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 458.15

PM7_COSMO_Volue_cubic_ang 534.99

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.8510194637793247

OPENEYE_Name ~{N}-[4-[3-(3-fluoroanilino)-5-(methylcarbamoyl)phenyl]-2-pyridyl]tetrahydropyran-4-carboxamide

SMILES c1cc(cc(c1)F)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CCOCC4

Canonical_SMILES CNC(=O)c1cc(Nc2cccc(c2)F)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1

InChI 1/C25H25FN4O3/c1-27-24(31)19-11-18(12-22(13-19)29-21-4-2-3-20(26)15-21)17-5-8-28-23(14-17)30-25(32)16-6-9-33-10-7-16/h2-5,8,11-16,29H,6-7,9-10H2,1H3,(H,27,31)(H,28,30,32)/f/h27,30H

InChI_3D 1S/C25H25FN4O3/c1-27-24(31)19-11-18(12-22(13-19)29-21-4-2-3-20(26)15-21)17-5-8-28-23(14-17)30-25(32)16-6-9-33-10-7-16/h2-5,8,11-16,29H,6-7,9-10H2,1H3,(H,27,31)(H,28,30,32)

AuxInfo 1/1/N:25,1,3,2,4,20,21,10,22,23,5,6,8,7,9,24,11,12,13,16,14,15,17,18,19,33,29,26,27,28,30,31,32/E:(6,7)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;d4;s4d7;d5s6s11;s5d8;s2d9;d6s8;d3s9;s7;s13;;;;s20;s21;s19s20s21;;s10d17;s14s15;s17s19;s18s25;d18;d19;s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s27;s28;s29;/rC:-2.6045,-6.2628,0;-2.6016,-5.2628,0;-1.734,-6.7654,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8665,-5.2629,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;-.8606,-6.268,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;4.2421,4.0376,0;2.614,4.6374,0;4.5896,4.9808,0;2.9615,5.5806,0;3.2561,3.8707,0;1.5261,-4.8744,0;0,2.0104,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;3.9511,5.7571,0;.0055,-6.768,0;-3.0379,-6.5122,0;-3.0346,-5.0128,0;-1.7355,-7.2654,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-.4342,-5.0116,0;-1.3012,1.7514,0;4.2391,3.5376,0;4.734,3.9484,0;2.1818,4.8887,0;2.2919,4.255,0;5.0211,4.7283,0;4.914,5.3613,0;2.9615,6.0806,0;2.4693,5.6684,0;3.4248,3.4,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;

Duplicates CHEMBL5186780

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186780.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186780.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186780.sdf

Formula	C₂₅H₂₅FN₄O₃
MW	448.5
InChIKey	AEAKSVDSAHEHPK-IGBJZSFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.8929
PSA	92.35
MR	124.683
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.53253
PM7_Total_Energy_ev	-5504.57701
PM7_Electronic_Energy_ev	-47060.85548
PM7_Dipole_Debye	2.87095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	458.15
PM7_COSMO_Volue_cubic_ang	534.99
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.8510194637793247
OPENEYE_Name	~{N}-[4-[3-(3-fluoroanilino)-5-(methylcarbamoyl)phenyl]-2-pyridyl]tetrahydropyran-4-carboxamide
SMILES	c1cc(cc(c1)F)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CCOCC4
Canonical_SMILES	CNC(=O)c1cc(Nc2cccc(c2)F)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1
InChI	1/C25H25FN4O3/c1-27-24(31)19-11-18(12-22(13-19)29-21-4-2-3-20(26)15-21)17-5-8-28-23(14-17)30-25(32)16-6-9-33-10-7-16/h2-5,8,11-16,29H,6-7,9-10H2,1H3,(H,27,31)(H,28,30,32)/f/h27,30H
InChI_3D	1S/C25H25FN4O3/c1-27-24(31)19-11-18(12-22(13-19)29-21-4-2-3-20(26)15-21)17-5-8-28-23(14-17)30-25(32)16-6-9-33-10-7-16/h2-5,8,11-16,29H,6-7,9-10H2,1H3,(H,27,31)(H,28,30,32)
AuxInfo	1/1/N:25,1,3,2,4,20,21,10,22,23,5,6,8,7,9,24,11,12,13,16,14,15,17,18,19,33,29,26,27,28,30,31,32/E:(6,7)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;d4;s4d7;d5s6s11;s5d8;s2d9;d6s8;d3s9;s7;s13;;;;s20;s21;s19s20s21;;s10d17;s14s15;s17s19;s18s25;d18;d19;s22s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s27;s28;s29;/rC:-2.6045,-6.2628,0;-2.6016,-5.2628,0;-1.734,-6.7654,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8665,-5.2629,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;-.8606,-6.268,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;4.2421,4.0376,0;2.614,4.6374,0;4.5896,4.9808,0;2.9615,5.5806,0;3.2561,3.8707,0;1.5261,-4.8744,0;0,2.0104,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;3.9511,5.7571,0;.0055,-6.768,0;-3.0379,-6.5122,0;-3.0346,-5.0128,0;-1.7355,-7.2654,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-.4342,-5.0116,0;-1.3012,1.7514,0;4.2391,3.5376,0;4.734,3.9484,0;2.1818,4.8887,0;2.2919,4.255,0;5.0211,4.7283,0;4.914,5.3613,0;2.9615,6.0806,0;2.4693,5.6684,0;3.4248,3.4,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;
Duplicates	CHEMBL5186780
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186780.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186780.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186780.sdf