CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195735 (2538467)

Formula C₂₅H₂₅FN₄O₃

MW 448.5

InChIKey ONCLOFYUTKIUIE-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 -92.92054

PM7_Total_Energy_ev -5504.5491

PM7_Electronic_Energy_ev -46763.72223

PM7_Dipole_Debye 4.38938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.474

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 461.22

PM7_COSMO_Volue_cubic_ang 534.71

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 8.474

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 2.8934404761904764

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

SMILES c1cc(ccc1Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CCOCC4)F

Canonical_SMILES CNC(=O)c1cc(Nc2ccc(cc2)F)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1

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

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

AuxInfo 1/1/N:25,3,4,1,2,5,20,21,10,22,23,6,7,9,8,24,11,12,13,16,14,15,17,18,19,33,29,26,27,28,30,31,32/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s5d8;d6s7s11;s6d9;s1d2;d7s9;s3d4;s8;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:-2.6038,-5.259,0;-.8688,-5.2565,0;-2.6023,-6.2642,0;-.8673,-6.2617,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;-1.7341,-6.7707,0;.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;-1.7327,-7.7706,0;-3.0368,-5.009,0;-.4365,-5.0052,0;-3.0357,-6.5136,0;-.4332,-6.5098,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-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 CHEMBL5195735

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195735.sdf

Formula	C₂₅H₂₅FN₄O₃
MW	448.5
InChIKey	ONCLOFYUTKIUIE-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	-92.92054
PM7_Total_Energy_ev	-5504.5491
PM7_Electronic_Energy_ev	-46763.72223
PM7_Dipole_Debye	4.38938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.474
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	461.22
PM7_COSMO_Volue_cubic_ang	534.71
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	8.474
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	2.8934404761904764
OPENEYE_Name	~{N}-[4-[3-(4-fluoroanilino)-5-(methylcarbamoyl)phenyl]-2-pyridyl]tetrahydropyran-4-carboxamide
SMILES	c1cc(ccc1Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CCOCC4)F
Canonical_SMILES	CNC(=O)c1cc(Nc2ccc(cc2)F)cc(c1)c1ccnc(c1)NC(=O)C1CCOCC1
InChI	1/C25H25FN4O3/c1-27-24(31)19-12-18(13-22(14-19)29-21-4-2-20(26)3-5-21)17-6-9-28-23(15-17)30-25(32)16-7-10-33-11-8-16/h2-6,9,12-16,29H,7-8,10-11H2,1H3,(H,27,31)(H,28,30,32)/f/h27,30H
InChI_3D	1S/C25H25FN4O3/c1-27-24(31)19-12-18(13-22(14-19)29-21-4-2-20(26)3-5-21)17-6-9-28-23(15-17)30-25(32)16-7-10-33-11-8-16/h2-6,9,12-16,29H,7-8,10-11H2,1H3,(H,27,31)(H,28,30,32)
AuxInfo	1/1/N:25,3,4,1,2,5,20,21,10,22,23,6,7,9,8,24,11,12,13,16,14,15,17,18,19,33,29,26,27,28,30,31,32/E:(2,3)(4,5)(7,8)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s5d8;d6s7s11;s6d9;s1d2;d7s9;s3d4;s8;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:-2.6038,-5.259,0;-.8688,-5.2565,0;-2.6023,-6.2642,0;-.8673,-6.2617,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;-1.7341,-6.7707,0;.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;-1.7327,-7.7706,0;-3.0368,-5.009,0;-.4365,-5.0052,0;-3.0357,-6.5136,0;-.4332,-6.5098,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-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	CHEMBL5195735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195735.sdf