CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197167 (2540019)

Formula C₂₆H₂₈FN₅O₄

MW 493.54

InChIKey VJVYNNCQMJKHHT-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

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 0

XLogP3 0

XLogP 4.5

logP 5.6527

PSA 99.53

MR 135.247

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.66312

PM7_Total_Energy_ev -6146.98654

PM7_Electronic_Energy_ev -53486.77027

PM7_Dipole_Debye 9.80259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 507.03

PM7_COSMO_Volue_cubic_ang 575.43

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 2.944359227348527

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

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

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

InChI 1/C26H28FN5O4/c1-26(2,3)30-25(33)17-14-32(4)31-24(17)29-15-7-8-21(18(27)11-15)36-20-9-10-28-19-13-23(35-6)22(34-5)12-16(19)20/h7-14H,1-6H3,(H,29,31)(H,30,33)/f/h29-30H

InChI_3D 1S/C26H28FN5O4/c1-26(2,3)30-25(33)17-14-32(4)31-24(17)29-15-7-8-21(18(27)11-15)36-20-9-10-28-19-13-23(35-6)22(34-5)12-16(19)20/h7-14H,1-6H3,(H,29,31)(H,30,33)

AuxInfo 1/1/N:20,21,22,23,24,25,1,2,3,7,6,4,5,8,12,9,10,17,11,14,13,15,16,18,19,26,36,27,30,31,28,29,32,34,35,33/E:(1,2,3)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;;;;;;s20s21s22;s7d11;d18;s8s23s28;s12s18;s19s26;d19;s13s14;s15s24;s16s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/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;10.5787,-3.5736,0;9.3183,-2.9323,0;9.9374,-4.834,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;9.6278,-3.8832,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;8.6769,-4.1927,0;9.2131,-5.8397,0;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;10.4239,-3.0982,0;10.7335,-4.0491,0;11.0542,-3.4188,0;9.7937,-2.7775,0;8.8428,-3.087,0;9.1635,-2.4568,0;9.4619,-4.9888,0;10.4128,-4.6793,0;10.0921,-5.3095,0;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;8.3052,-3.8583,0;

Duplicates CHEMBL5197167

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197167.sdf

Formula	C₂₆H₂₈FN₅O₄
MW	493.54
InChIKey	VJVYNNCQMJKHHT-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
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	0
XLogP3	0
XLogP	4.5
logP	5.6527
PSA	99.53
MR	135.247
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.66312
PM7_Total_Energy_ev	-6146.98654
PM7_Electronic_Energy_ev	-53486.77027
PM7_Dipole_Debye	9.80259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	507.03
PM7_COSMO_Volue_cubic_ang	575.43
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	2.944359227348527
OPENEYE_Name	~{N}-~{tert}-butyl-3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-1-methyl-pyrazole-4-carboxamide
SMILES	c1cc(c(cc1Nc2c(cn(n2)C)C(=O)NC(C)(C)C)F)Oc3ccnc4c3cc(c(c4)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC(C)(C)C)C
InChI	1/C26H28FN5O4/c1-26(2,3)30-25(33)17-14-32(4)31-24(17)29-15-7-8-21(18(27)11-15)36-20-9-10-28-19-13-23(35-6)22(34-5)12-16(19)20/h7-14H,1-6H3,(H,29,31)(H,30,33)/f/h29-30H
InChI_3D	1S/C26H28FN5O4/c1-26(2,3)30-25(33)17-14-32(4)31-24(17)29-15-7-8-21(18(27)11-15)36-20-9-10-28-19-13-23(35-6)22(34-5)12-16(19)20/h7-14H,1-6H3,(H,29,31)(H,30,33)
AuxInfo	1/1/N:20,21,22,23,24,25,1,2,3,7,6,4,5,8,12,9,10,17,11,14,13,15,16,18,19,26,36,27,30,31,28,29,32,34,35,33/E:(1,2,3)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;;;;;;s20s21s22;s7d11;d18;s8s23s28;s12s18;s19s26;d19;s13s14;s15s24;s16s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;s31;/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;10.5787,-3.5736,0;9.3183,-2.9323,0;9.9374,-4.834,0;5.6196,-7.2438,0;-.8638,-1.5013,0;-.8705,2.5063,0;9.6278,-3.8832,0;2.6125,1.5125,0;5.8968,-5.4789,0;6.2069,-6.4344,0;6.7098,-3.8943,0;8.6769,-4.1927,0;9.2131,-5.8397,0;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;10.4239,-3.0982,0;10.7335,-4.0491,0;11.0542,-3.4188,0;9.7937,-2.7775,0;8.8428,-3.087,0;9.1635,-2.4568,0;9.4619,-4.9888,0;10.4128,-4.6793,0;10.0921,-5.3095,0;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;8.3052,-3.8583,0;
Duplicates	CHEMBL5197167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197167.sdf