CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190337 (2532544)

Formula C₃₁H₃₀FN₅O₄

MW 555.61

InChIKey OLGABPKJBAFBQR-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 5.89

logP 7.1822

PSA 99.53

MR 156.586

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.54213

PM7_Total_Energy_ev -6787.71373

PM7_Electronic_Energy_ev -61222.89412

PM7_Dipole_Debye 9.17768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 570.55

PM7_COSMO_Volue_cubic_ang 647.89

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 3.0011787091885935

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

SMILES c1cc(ccc1C(C)C)NC(=O)c2cn(nc2Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC)C

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)Nc1ccc(cc1)C(C)C)C

InChI 1/C31H30FN5O4/c1-18(2)19-6-8-20(9-7-19)35-31(38)23-17-37(3)36-30(23)34-21-10-11-27(24(32)14-21)41-26-12-13-33-25-16-29(40-5)28(39-4)15-22(25)26/h6-18H,1-5H3,(H,34,36)(H,35,38)/f/h34-35H

InChI_3D 1S/C31H30FN5O4/c1-18(2)19-6-8-20(9-7-19)35-31(38)23-17-37(3)36-30(23)34-21-10-11-27(24(32)14-21)41-26-12-13-33-25-16-29(40-5)28(39-4)15-22(25)26/h6-18H,1-5H3,(H,34,36)(H,35,38)

AuxInfo 1/1/N:26,27,28,29,30,1,2,3,4,5,6,7,11,10,8,9,12,31,15,17,18,13,14,23,16,20,19,21,22,24,25,41,32,35,36,33,34,37,39,40,38/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;d7;;s8;d12;s1d2;s9s13;s3d4;s5d10;s6;s7d13;d8;d9s21;s10d19;s14;s14;;;;;;s15s26s27;s11d16;d24;s12s28s33;s18s24;s17s25;d25;s19s20;s21s29;s22s30;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s35;s36;/rC:8.7335,-9.5829,0;7.0362,-9.2231,0;8.9419,-8.5996,0;7.2446,-8.2398,0;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;7.7817,-9.8897,0;1.7414,1.0089,0;8.1986,-7.923,0;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;6.596,-10.6606,0;8.5526,-11.0753,0;4.968,-7.6152,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.5743,-10.868,0;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;9.1047,-9.9178,0;6.561,-9.3786,0;9.4178,-8.4462,0;6.8719,-7.9065,0;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;6.6997,-10.1715,0;6.4923,-11.1497,0;6.1069,-10.5569,0;8.4489,-11.5645,0;8.6562,-10.5862,0;9.0417,-11.179,0;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;7.4706,-11.3571,0;6.4915,-4.0161,0;9.0369,-6.0563,0;

Duplicates CHEMBL5190337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190337.sdf

Formula	C₃₁H₃₀FN₅O₄
MW	555.61
InChIKey	OLGABPKJBAFBQR-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	5.89
logP	7.1822
PSA	99.53
MR	156.586
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.54213
PM7_Total_Energy_ev	-6787.71373
PM7_Electronic_Energy_ev	-61222.89412
PM7_Dipole_Debye	9.17768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	570.55
PM7_COSMO_Volue_cubic_ang	647.89
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	3.0011787091885935
OPENEYE_Name	3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-~{N}-(4-isopropylphenyl)-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(ccc1C(C)C)NC(=O)c2cn(nc2Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC)C
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)Nc1ccc(cc1)C(C)C)C
InChI	1/C31H30FN5O4/c1-18(2)19-6-8-20(9-7-19)35-31(38)23-17-37(3)36-30(23)34-21-10-11-27(24(32)14-21)41-26-12-13-33-25-16-29(40-5)28(39-4)15-22(25)26/h6-18H,1-5H3,(H,34,36)(H,35,38)/f/h34-35H
InChI_3D	1S/C31H30FN5O4/c1-18(2)19-6-8-20(9-7-19)35-31(38)23-17-37(3)36-30(23)34-21-10-11-27(24(32)14-21)41-26-12-13-33-25-16-29(40-5)28(39-4)15-22(25)26/h6-18H,1-5H3,(H,34,36)(H,35,38)
AuxInfo	1/1/N:26,27,28,29,30,1,2,3,4,5,6,7,11,10,8,9,12,31,15,17,18,13,14,23,16,20,19,21,22,24,25,41,32,35,36,33,34,37,39,40,38/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;d7;;s8;d12;s1d2;s9s13;s3d4;s5d10;s6;s7d13;d8;d9s21;s10d19;s14;s14;;;;;;s15s26s27;s11d16;d24;s12s28s33;s18s24;s17s25;d25;s19s20;s21s29;s22s30;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s35;s36;/rC:8.7335,-9.5829,0;7.0362,-9.2231,0;8.9419,-8.5996,0;7.2446,-8.2398,0;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;7.7817,-9.8897,0;1.7414,1.0089,0;8.1986,-7.923,0;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;6.596,-10.6606,0;8.5526,-11.0753,0;4.968,-7.6152,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.5743,-10.868,0;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;9.1047,-9.9178,0;6.561,-9.3786,0;9.4178,-8.4462,0;6.8719,-7.9065,0;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;6.6997,-10.1715,0;6.4923,-11.1497,0;6.1069,-10.5569,0;8.4489,-11.5645,0;8.6562,-10.5862,0;9.0417,-11.179,0;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;7.4706,-11.3571,0;6.4915,-4.0161,0;9.0369,-6.0563,0;
Duplicates	CHEMBL5190337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190337.sdf