CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197327 (2540192)

Formula C₂₇H₂₈FN₅O₅

MW 521.55

InChIKey RZLZUSFYTPVJRX-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.48

logP 5.0332

PSA 108.76

MR 138.987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.04813

PM7_Total_Energy_ev -6564.6317

PM7_Electronic_Energy_ev -57640.51783

PM7_Dipole_Debye 8.58985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 522.34

PM7_COSMO_Volue_cubic_ang 594.23

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 2.9979655279503103

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

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCOCC3)F)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCOCC1)C

InChI 1/C27H28FN5O5/c1-33-15-19(27(34)31-16-7-10-37-11-8-16)26(32-33)30-17-4-5-23(20(28)12-17)38-22-6-9-29-21-14-25(36-3)24(35-2)13-18(21)22/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H,30,32)(H,31,34)/f/h30-31H

InChI_3D 1S/C27H28FN5O5/c1-33-15-19(27(34)31-16-7-10-37-11-8-16)26(32-33)30-17-4-5-23(20(28)12-17)38-22-6-9-29-21-14-25(36-3)24(35-2)13-18(21)22/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H,30,32)(H,31,34)

AuxInfo 1/1/N:25,26,27,1,2,3,20,21,7,22,23,6,4,5,8,24,12,9,10,17,11,14,13,15,16,18,19,38,28,31,32,29,30,33,36,37,34,35/E:(7,8)(10,11)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;;s20;s21;s20s21;;;;s7d11;d18;s8s25s29;s12s18;s19s24;d19;s22s23;s13s14;s15s26;s16s27;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;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;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;11.6624,-4.6788,0;11.0149,-6.2885,0;12.595,-5.054,0;11.9475,-6.6636,0;10.8771,-5.298,0;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;12.7423,-6.0483,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;11.2897,-4.3455,0;11.9263,-4.2541,0;10.9112,-6.7776,0;10.5152,-6.2708,0;12.6973,-4.5645,0;13.0948,-5.0687,0;12.3183,-6.9991,0;11.6824,-7.0875,0;10.6413,-4.8571,0;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 CHEMBL5197327

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197327.sdf

Formula	C₂₇H₂₈FN₅O₅
MW	521.55
InChIKey	RZLZUSFYTPVJRX-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.48
logP	5.0332
PSA	108.76
MR	138.987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.04813
PM7_Total_Energy_ev	-6564.6317
PM7_Electronic_Energy_ev	-57640.51783
PM7_Dipole_Debye	8.58985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	522.34
PM7_COSMO_Volue_cubic_ang	594.23
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	2.9979655279503103
OPENEYE_Name	3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-1-methyl-~{N}-tetrahydropyran-4-yl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC3CCOCC3)F)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CCOCC1)C
InChI	1/C27H28FN5O5/c1-33-15-19(27(34)31-16-7-10-37-11-8-16)26(32-33)30-17-4-5-23(20(28)12-17)38-22-6-9-29-21-14-25(36-3)24(35-2)13-18(21)22/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H,30,32)(H,31,34)/f/h30-31H
InChI_3D	1S/C27H28FN5O5/c1-33-15-19(27(34)31-16-7-10-37-11-8-16)26(32-33)30-17-4-5-23(20(28)12-17)38-22-6-9-29-21-14-25(36-3)24(35-2)13-18(21)22/h4-6,9,12-16H,7-8,10-11H2,1-3H3,(H,30,32)(H,31,34)
AuxInfo	1/1/N:25,26,27,1,2,3,20,21,7,22,23,6,4,5,8,24,12,9,10,17,11,14,13,15,16,18,19,38,28,31,32,29,30,33,36,37,34,35/E:(7,8)(10,11)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;;s20;s21;s20s21;;;;s7d11;d18;s8s25s29;s12s18;s19s24;d19;s22s23;s13s14;s15s26;s16s27;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s31;s32;/rC:5.8441,-2.3932,0;4.9808,-1.8884,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.9725,-3.8935,0;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;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.1004,-3.3938,0;6.7086,-4.8943,0;8.4696,-5.171,0;11.6624,-4.6788,0;11.0149,-6.2885,0;12.595,-5.054,0;11.9475,-6.6636,0;10.8771,-5.298,0;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;12.7423,-6.0483,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;3.2331,-3.8916,0;6.2778,-2.1443,0;4.9829,-1.3884,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;4.9727,-4.3935,0;3.9191,1.2491,0;7.5025,-6.8371,0;11.2897,-4.3455,0;11.9263,-4.2541,0;10.9112,-6.7776,0;10.5152,-6.2708,0;12.6973,-4.5645,0;13.0948,-5.0687,0;12.3183,-6.9991,0;11.6824,-7.0875,0;10.6413,-4.8571,0;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	CHEMBL5197327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197327.sdf