CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186238 (2528072)

Formula C₂₇H₂₈FN₅O₄

MW 505.55

InChIKey RSXYTCBUHWIQEZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.97

logP 5.2975

PSA 90.74

MR 141.911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.85905

PM7_Total_Energy_ev -6269.33935

PM7_Electronic_Energy_ev -55471.52912

PM7_Dipole_Debye 9.1917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 509.68

PM7_COSMO_Volue_cubic_ang 582.1

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 2.9404416005014626

OPENEYE_Name [3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-1-methyl-pyrazol-4-yl]-(1-piperidyl)methanone

SMILES c1cc(c(cc1Nc2c(cn(n2)C)C(=O)N3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2nccc(c2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)N1CCCCC1)C

InChI 1/C27H28FN5O4/c1-32-16-19(27(34)33-11-5-4-6-12-33)26(31-32)30-17-7-8-23(20(28)13-17)37-22-9-10-29-21-15-25(36-3)24(35-2)14-18(21)22/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C27H28FN5O4/c1-32-16-19(27(34)33-11-5-4-6-12-33)26(31-32)30-17-7-8-23(20(28)13-17)37-22-9-10-29-21-15-25(36-3)24(35-2)14-18(21)22/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,30,31)

AuxInfo 1/1/N:25,26,27,20,21,22,1,2,3,7,23,24,6,4,5,8,12,9,10,17,11,14,13,15,16,18,19,37,28,32,29,30,31,33,35,36,34/E:(5,6)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;;;;s7d11;d18;s8s25s29;s19s23s24;s12s18;d19;s13s14;s15s26;s16s27;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;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;10.7078,-7.1841,0;10.9181,-6.2064,0;9.7578,-7.4964,0;10.1707,-5.5342,0;9.0104,-6.8242,0;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;9.2131,-5.8397,0;6.7098,-3.8943,0;8.6769,-4.1927,0;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;10.7782,-7.6791,0;11.2075,-7.2017,0;11.3814,-6.3943,0;11.1832,-5.7825,0;9.3643,-7.8048,0;9.9937,-7.9373,0;10.5651,-5.2269,0;9.9374,-5.0919,0;8.546,-6.639,0;8.7466,-7.2489,0;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;

Duplicates CHEMBL5186238

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186238.sdf

Formula	C₂₇H₂₈FN₅O₄
MW	505.55
InChIKey	RSXYTCBUHWIQEZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.97
logP	5.2975
PSA	90.74
MR	141.911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.85905
PM7_Total_Energy_ev	-6269.33935
PM7_Electronic_Energy_ev	-55471.52912
PM7_Dipole_Debye	9.1917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	509.68
PM7_COSMO_Volue_cubic_ang	582.1
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	2.9404416005014626
OPENEYE_Name	[3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-1-methyl-pyrazol-4-yl]-(1-piperidyl)methanone
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)N3CCCCC3)F)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2nccc(c2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)N1CCCCC1)C
InChI	1/C27H28FN5O4/c1-32-16-19(27(34)33-11-5-4-6-12-33)26(31-32)30-17-7-8-23(20(28)13-17)37-22-9-10-29-21-15-25(36-3)24(35-2)14-18(21)22/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C27H28FN5O4/c1-32-16-19(27(34)33-11-5-4-6-12-33)26(31-32)30-17-7-8-23(20(28)13-17)37-22-9-10-29-21-15-25(36-3)24(35-2)14-18(21)22/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,30,31)
AuxInfo	1/1/N:25,26,27,20,21,22,1,2,3,7,23,24,6,4,5,8,12,9,10,17,11,14,13,15,16,18,19,37,28,32,29,30,31,33,35,36,34/E:(5,6)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20;s21;s22;;;;s7d11;d18;s8s25s29;s19s23s24;s12s18;d19;s13s14;s15s26;s16s27;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;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;10.7078,-7.1841,0;10.9181,-6.2064,0;9.7578,-7.4964,0;10.1707,-5.5342,0;9.0104,-6.8242,0;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;9.2131,-5.8397,0;6.7098,-3.8943,0;8.6769,-4.1927,0;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;10.7782,-7.6791,0;11.2075,-7.2017,0;11.3814,-6.3943,0;11.1832,-5.7825,0;9.3643,-7.8048,0;9.9937,-7.9373,0;10.5651,-5.2269,0;9.9374,-5.0919,0;8.546,-6.639,0;8.7466,-7.2489,0;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;
Duplicates	CHEMBL5186238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186238.sdf