CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196451 (2539240)

Formula C₂₈H₂₃F₂N₅O₄

MW 531.52

InChIKey GUYQKRVHIDDENA-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 4.95

logP 6.1979

PSA 99.53

MR 141.964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.44405

PM7_Total_Energy_ev -6789.90353

PM7_Electronic_Energy_ev -57256.70076

PM7_Dipole_Debye 10.09986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 524.82

PM7_COSMO_Volue_cubic_ang 591.27

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.323

PM7_Global_Hardness_ev 3.6615

PM7_Global_Softness_ev 0.27311211252219036

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -0.915375

PM7_Electrophilicity_ev 3.0609709476990306

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

SMILES c1cc(cc(c1)F)NC(=O)c2cn(nc2Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC)C

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)Nc1cccc(c1)F)C

InChI 1/C28H23F2N5O4/c1-35-15-20(28(36)33-17-6-4-5-16(29)11-17)27(34-35)32-18-7-8-24(21(30)12-18)39-23-9-10-31-22-14-26(38-3)25(37-2)13-19(22)23/h4-15H,1-3H3,(H,32,34)(H,33,36)/f/h32-33H

InChI_3D 1S/C28H23F2N5O4/c1-35-15-20(28(36)33-17-6-4-5-16(29)11-17)27(34-35)32-18-7-8-24(21(30)12-18)39-23-9-10-31-22-14-26(38-3)25(37-2)13-19(22)23/h4-15H,1-3H3,(H,32,34)(H,33,36)

AuxInfo 1/1/N:26,27,28,1,5,2,3,4,6,11,10,9,7,8,12,22,17,16,13,14,23,15,19,18,20,21,24,25,38,39,29,32,33,30,31,34,36,37,35/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;d6;;s7;d12;s8s13;s3d9;s2d10;s4;s6d13;d7;d8s20;d5s10;s9d18;s14;s14;;;;s11d15;d24;s12s26s30;s16s24;s17s25;d25;s18s19;s20s27;s21s28;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;s33;/rC:11.8607,-5.8924,0;10.9085,-6.1978,0;5.8441,-2.3932,0;4.9808,-1.8884,0;12.0706,-4.9093,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;10.3738,-4.5471,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;10.164,-5.5301,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;11.3282,-4.2317,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;11.537,-3.2538,0;3.2331,-3.8916,0;12.2315,-6.2278,0;10.8041,-6.6868,0;6.2778,-2.1443,0;4.9829,-1.3884,0;12.5467,-4.7567,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;10.0016,-4.2133,0;3.9191,1.2491,0;7.5025,-6.8371,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-.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;7.1431,-3.6448,0;9.1094,-6.3288,0;

Duplicates CHEMBL5196451

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196451.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196451.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196451.sdf

Formula	C₂₈H₂₃F₂N₅O₄
MW	531.52
InChIKey	GUYQKRVHIDDENA-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	4.95
logP	6.1979
PSA	99.53
MR	141.964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.44405
PM7_Total_Energy_ev	-6789.90353
PM7_Electronic_Energy_ev	-57256.70076
PM7_Dipole_Debye	10.09986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	524.82
PM7_COSMO_Volue_cubic_ang	591.27
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.323
PM7_Global_Hardness_ev	3.6615
PM7_Global_Softness_ev	0.27311211252219036
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-0.915375
PM7_Electrophilicity_ev	3.0609709476990306
OPENEYE_Name	3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-~{N}-(3-fluorophenyl)-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(cc(c1)F)NC(=O)c2cn(nc2Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC)C
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)Nc1cccc(c1)F)C
InChI	1/C28H23F2N5O4/c1-35-15-20(28(36)33-17-6-4-5-16(29)11-17)27(34-35)32-18-7-8-24(21(30)12-18)39-23-9-10-31-22-14-26(38-3)25(37-2)13-19(22)23/h4-15H,1-3H3,(H,32,34)(H,33,36)/f/h32-33H
InChI_3D	1S/C28H23F2N5O4/c1-35-15-20(28(36)33-17-6-4-5-16(29)11-17)27(34-35)32-18-7-8-24(21(30)12-18)39-23-9-10-31-22-14-26(38-3)25(37-2)13-19(22)23/h4-15H,1-3H3,(H,32,34)(H,33,36)
AuxInfo	1/1/N:26,27,28,1,5,2,3,4,6,11,10,9,7,8,12,22,17,16,13,14,23,15,19,18,20,21,24,25,38,39,29,32,33,30,31,34,36,37,35/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;d6;;s7;d12;s8s13;s3d9;s2d10;s4;s6d13;d7;d8s20;d5s10;s9d18;s14;s14;;;;s11d15;d24;s12s26s30;s16s24;s17s25;d25;s18s19;s20s27;s21s28;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;s33;/rC:11.8607,-5.8924,0;10.9085,-6.1978,0;5.8441,-2.3932,0;4.9808,-1.8884,0;12.0706,-4.9093,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;10.3738,-4.5471,0;3.4848,1.0014,0;7.2085,-6.4327,0;1.7371,0,0;7.5187,-5.4805,0;1.7414,1.0089,0;5.8444,-3.3932,0;10.164,-5.5301,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;11.3282,-4.2317,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;9.2131,-5.8397,0;8.6769,-4.1927,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;11.537,-3.2538,0;3.2331,-3.8916,0;12.2315,-6.2278,0;10.8041,-6.6868,0;6.2778,-2.1443,0;4.9829,-1.3884,0;12.5467,-4.7567,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;10.0016,-4.2133,0;3.9191,1.2491,0;7.5025,-6.8371,0;5.2149,-6.9501,0;6.0243,-7.5374,0;5.326,-7.6485,0;-.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;7.1431,-3.6448,0;9.1094,-6.3288,0;
Duplicates	CHEMBL5196451
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196451.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196451.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196451.sdf