CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191629 (2533969)

Formula C₂₄H₂₄FN₅O₄

MW 465.48

InChIKey BEQSFEMNKVEYFO-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.8741

PSA 99.53

MR 125.595

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.39982

PM7_Total_Energy_ev -5846.90997

PM7_Electronic_Energy_ev -48619.10349

PM7_Dipole_Debye 9.69929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.228

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 476

PM7_COSMO_Volue_cubic_ang 532.47

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.228

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 2.9589771656271657

OPENEYE_Name 3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-~{N}-ethyl-1-methyl-pyrazole-4-carboxamide

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NCC)F)Oc3ccnc4c3cc(c(c4)OC)OC

Canonical_SMILES CCNC(=O)c1cn(nc1Nc1ccc(c(c1)F)Oc1ccnc2c1cc(OC)c(c2)OC)C

InChI 1/C24H24FN5O4/c1-5-26-24(31)16-13-30(2)29-23(16)28-14-6-7-20(17(25)10-14)34-19-8-9-27-18-12-22(33-4)21(32-3)11-15(18)19/h6-13H,5H2,1-4H3,(H,26,31)(H,28,29)/f/h26,28H

InChI_3D 1S/C24H24FN5O4/c1-5-26-24(31)16-13-30(2)29-23(16)28-14-6-7-20(17(25)10-14)34-19-8-9-27-18-12-22(33-4)21(32-3)11-15(18)19/h6-13H,5H2,1-4H3,(H,26,31)(H,28,29)

AuxInfo 1/1/N:20,21,22,23,24,1,2,3,7,6,4,5,8,12,9,10,17,11,14,13,15,16,18,19,34,29,25,28,26,27,30,32,33,31/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;;;;s20;s7d11;d18;s8s21s26;s12s18;s19s24;d19;s13s14;s15s22;s16s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:5.1925,-2.7646,0;4.3292,-2.2598,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.3209,-4.2649,0;3.4848,1.0014,0;6.5569,-6.8041,0;1.7371,0,0;6.8671,-5.8519,0;1.7414,1.0089,0;5.1928,-3.7646,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;3.4488,-3.7652,0;6.057,-5.2656,0;7.818,-5.5423,0;8.1467,-8.1676,0;4.968,-7.6152,0;-.8638,-1.5013,0;-.8705,2.5063,0;8.3541,-7.1893,0;2.6125,1.5125,0;5.2452,-5.8502,0;5.5553,-6.8058,0;6.0582,-4.2656,0;8.5615,-6.211,0;8.0253,-4.5641,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;2.5815,-4.2629,0;5.6262,-2.5157,0;4.3312,-1.7598,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.3211,-4.7649,0;3.9191,1.2491,0;6.8509,-7.2085,0;8.6359,-8.2713,0;7.6576,-8.0639,0;8.043,-8.6567,0;4.5633,-7.3215,0;5.3727,-7.9088,0;4.6744,-8.0199,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.865,-7.0856,0;8.8432,-7.293,0;6.4915,-4.0161,0;9.0369,-6.0563,0;

Duplicates CHEMBL5191629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191629.sdf

Formula	C₂₄H₂₄FN₅O₄
MW	465.48
InChIKey	BEQSFEMNKVEYFO-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.8741
PSA	99.53
MR	125.595
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.39982
PM7_Total_Energy_ev	-5846.90997
PM7_Electronic_Energy_ev	-48619.10349
PM7_Dipole_Debye	9.69929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.228
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	476
PM7_COSMO_Volue_cubic_ang	532.47
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.228
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	2.9589771656271657
OPENEYE_Name	3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-~{N}-ethyl-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NCC)F)Oc3ccnc4c3cc(c(c4)OC)OC
Canonical_SMILES	CCNC(=O)c1cn(nc1Nc1ccc(c(c1)F)Oc1ccnc2c1cc(OC)c(c2)OC)C
InChI	1/C24H24FN5O4/c1-5-26-24(31)16-13-30(2)29-23(16)28-14-6-7-20(17(25)10-14)34-19-8-9-27-18-12-22(33-4)21(32-3)11-15(18)19/h6-13H,5H2,1-4H3,(H,26,31)(H,28,29)/f/h26,28H
InChI_3D	1S/C24H24FN5O4/c1-5-26-24(31)16-13-30(2)29-23(16)28-14-6-7-20(17(25)10-14)34-19-8-9-27-18-12-22(33-4)21(32-3)11-15(18)19/h6-13H,5H2,1-4H3,(H,26,31)(H,28,29)
AuxInfo	1/1/N:20,21,22,23,24,1,2,3,7,6,4,5,8,12,9,10,17,11,14,13,15,16,18,19,34,29,25,28,26,27,30,32,33,31/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;;;;s20;s7d11;d18;s8s21s26;s12s18;s19s24;d19;s13s14;s15s22;s16s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:5.1925,-2.7646,0;4.3292,-2.2598,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.3209,-4.2649,0;3.4848,1.0014,0;6.5569,-6.8041,0;1.7371,0,0;6.8671,-5.8519,0;1.7414,1.0089,0;5.1928,-3.7646,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;3.4488,-3.7652,0;6.057,-5.2656,0;7.818,-5.5423,0;8.1467,-8.1676,0;4.968,-7.6152,0;-.8638,-1.5013,0;-.8705,2.5063,0;8.3541,-7.1893,0;2.6125,1.5125,0;5.2452,-5.8502,0;5.5553,-6.8058,0;6.0582,-4.2656,0;8.5615,-6.211,0;8.0253,-4.5641,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;2.5815,-4.2629,0;5.6262,-2.5157,0;4.3312,-1.7598,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.3211,-4.7649,0;3.9191,1.2491,0;6.8509,-7.2085,0;8.6359,-8.2713,0;7.6576,-8.0639,0;8.043,-8.6567,0;4.5633,-7.3215,0;5.3727,-7.9088,0;4.6744,-8.0199,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.865,-7.0856,0;8.8432,-7.293,0;6.4915,-4.0161,0;9.0369,-6.0563,0;
Duplicates	CHEMBL5191629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191629.sdf