CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189364 (2531427)

Formula C₂₉H₂₆FN₅O₄

MW 527.56

InChIKey CGILQAHGHCBXOW-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 69

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 2

XLogP3 0

XLogP 5.11

logP 6.3672

PSA 99.53

MR 146.972

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.83466

PM7_Total_Energy_ev -6487.82951

PM7_Electronic_Energy_ev -56737.525

PM7_Dipole_Debye 9.06612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 536.59

PM7_COSMO_Volue_cubic_ang 604.05

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 3.0048084871865526

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

SMILES c1cc(ccc1C)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

InChI 1/C29H26FN5O4/c1-17-5-7-18(8-6-17)33-29(36)21-16-35(2)34-28(21)32-19-9-10-25(22(30)13-19)39-24-11-12-31-23-15-27(38-4)26(37-3)14-20(23)24/h5-16H,1-4H3,(H,32,34)(H,33,36)/f/h32-33H

InChI_3D 1S/C29H26FN5O4/c1-17-5-7-18(8-6-17)33-29(36)21-16-35(2)34-28(21)32-19-9-10-25(22(30)13-19)39-24-11-12-31-23-15-27(38-4)26(37-3)14-20(23)24/h5-16H,1-4H3,(H,32,34)(H,33,36)

AuxInfo 1/1/N:26,27,28,29,1,2,3,4,5,6,7,11,10,8,9,12,15,17,18,13,14,23,16,20,19,21,22,24,25,39,30,33,34,31,32,35,37,38,36/E:(5,6)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;d7;;s8;d12;s1d2;s9s13;s3d4;s5d10;s6;s7d13;d8;d9s21;s10d19;s14;s14;s15;;;;s11d16;d24;s12s27s31;s18s24;s17s25;d25;s19s20;s21s28;s22s29;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;s33;s34;/rC:11.335,-4.2397,0;10.7979,-2.59,0;10.3791,-4.5509,0;9.8421,-2.9011,0;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;11.5395,-3.2609,0;1.7414,1.0089,0;9.6278,-3.8832,0;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;12.4904,-2.9513,0;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;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;11.7072,-4.5736,0;10.9023,-2.101,0;10.2769,-5.0403,0;9.4713,-2.5656,0;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;12.3356,-2.4759,0;12.6451,-3.4268,0;12.9658,-2.7965,0;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 CHEMBL5189364

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189364.sdf

Formula	C₂₉H₂₆FN₅O₄
MW	527.56
InChIKey	CGILQAHGHCBXOW-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	69
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	2
XLogP3	0
XLogP	5.11
logP	6.3672
PSA	99.53
MR	146.972
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.83466
PM7_Total_Energy_ev	-6487.82951
PM7_Electronic_Energy_ev	-56737.525
PM7_Dipole_Debye	9.06612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	536.59
PM7_COSMO_Volue_cubic_ang	604.05
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	3.0048084871865526
OPENEYE_Name	3-[4-[(6,7-dimethoxy-4-quinolyl)oxy]-3-fluoro-anilino]-1-methyl-~{N}-(p-tolyl)pyrazole-4-carboxamide
SMILES	c1cc(ccc1C)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
InChI	1/C29H26FN5O4/c1-17-5-7-18(8-6-17)33-29(36)21-16-35(2)34-28(21)32-19-9-10-25(22(30)13-19)39-24-11-12-31-23-15-27(38-4)26(37-3)14-20(23)24/h5-16H,1-4H3,(H,32,34)(H,33,36)/f/h32-33H
InChI_3D	1S/C29H26FN5O4/c1-17-5-7-18(8-6-17)33-29(36)21-16-35(2)34-28(21)32-19-9-10-25(22(30)13-19)39-24-11-12-31-23-15-27(38-4)26(37-3)14-20(23)24/h5-16H,1-4H3,(H,32,34)(H,33,36)
AuxInfo	1/1/N:26,27,28,29,1,2,3,4,5,6,7,11,10,8,9,12,15,17,18,13,14,23,16,20,19,21,22,24,25,39,30,33,34,31,32,35,37,38,36/E:(5,6)(7,8)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;d7;;s8;d12;s1d2;s9s13;s3d4;s5d10;s6;s7d13;d8;d9s21;s10d19;s14;s14;s15;;;;s11d16;d24;s12s27s31;s18s24;s17s25;d25;s19s20;s21s28;s22s29;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;s33;s34;/rC:11.335,-4.2397,0;10.7979,-2.59,0;10.3791,-4.5509,0;9.8421,-2.9011,0;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;11.5395,-3.2609,0;1.7414,1.0089,0;9.6278,-3.8832,0;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;12.4904,-2.9513,0;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;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;11.7072,-4.5736,0;10.9023,-2.101,0;10.2769,-5.0403,0;9.4713,-2.5656,0;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;12.3356,-2.4759,0;12.6451,-3.4268,0;12.9658,-2.7965,0;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	CHEMBL5189364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189364.sdf