CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188942 (2530955)

Formula C₂₅H₂₄FN₅O₄

MW 477.5

InChIKey SGPBVHZKZSLNJG-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

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 3.74

logP 5.0166

PSA 99.53

MR 128.288

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.67947

PM7_Total_Energy_ev -5968.66987

PM7_Electronic_Energy_ev -50043.22306

PM7_Dipole_Debye 9.47999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 488.78

PM7_COSMO_Volue_cubic_ang 546.08

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 2.9813972375690607

OPENEYE_Name ~{N}-cyclopropyl-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)NC3CC3)F)Oc4ccnc5c4cc(c(c5)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CC1)C

InChI 1/C25H24FN5O4/c1-31-13-17(25(32)29-14-4-5-14)24(30-31)28-15-6-7-21(18(26)10-15)35-20-8-9-27-19-12-23(34-3)22(33-2)11-16(19)20/h6-14H,4-5H2,1-3H3,(H,28,30)(H,29,32)/f/h28-29H

InChI_3D 1S/C25H24FN5O4/c1-31-13-17(25(32)29-14-4-5-14)24(30-31)28-15-6-7-21(18(26)10-15)35-20-8-9-27-19-12-23(34-3)22(33-2)11-16(19)20/h6-14H,4-5H2,1-3H3,(H,28,30)(H,29,32)

AuxInfo 1/1/N:23,24,25,20,21,1,2,3,7,6,4,5,8,22,12,9,10,17,11,14,13,15,16,18,19,35,26,29,30,27,28,31,33,34,32/E:(4,5)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20s21;;;;s7d11;d18;s8s23s27;s12s18;s19s22;d19;s13s14;s15s24;s16s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;/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;10.6354,-6.4141,0;11.1652,-5.566,0;10.164,-5.5301,0;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;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;11.0072,-6.7485,0;10.2417,-6.7223,0;11.2694,-5.077,0;11.6288,-5.7534,0;10.0945,-5.035,0;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 CHEMBL5188942

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188942.sdf

Formula	C₂₅H₂₄FN₅O₄
MW	477.5
InChIKey	SGPBVHZKZSLNJG-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
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	3.74
logP	5.0166
PSA	99.53
MR	128.288
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.67947
PM7_Total_Energy_ev	-5968.66987
PM7_Electronic_Energy_ev	-50043.22306
PM7_Dipole_Debye	9.47999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	488.78
PM7_COSMO_Volue_cubic_ang	546.08
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	2.9813972375690607
OPENEYE_Name	~{N}-cyclopropyl-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)NC3CC3)F)Oc4ccnc5c4cc(c(c5)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)Nc1nn(cc1C(=O)NC1CC1)C
InChI	1/C25H24FN5O4/c1-31-13-17(25(32)29-14-4-5-14)24(30-31)28-15-6-7-21(18(26)10-15)35-20-8-9-27-19-12-23(34-3)22(33-2)11-16(19)20/h6-14H,4-5H2,1-3H3,(H,28,30)(H,29,32)/f/h28-29H
InChI_3D	1S/C25H24FN5O4/c1-31-13-17(25(32)29-14-4-5-14)24(30-31)28-15-6-7-21(18(26)10-15)35-20-8-9-27-19-12-23(34-3)22(33-2)11-16(19)20/h6-14H,4-5H2,1-3H3,(H,28,30)(H,29,32)
AuxInfo	1/1/N:23,24,25,20,21,1,2,3,7,6,4,5,8,22,12,9,10,17,11,14,13,15,16,18,19,35,26,29,30,27,28,31,33,34,32/E:(4,5)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s4;d8;s5s9;s1d6;s2;s3d9;d4;d5s15;s6d13;s10;s10;;s20;s20s21;;;;s7d11;d18;s8s23s27;s12s18;s19s22;d19;s13s14;s15s24;s16s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;/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;10.6354,-6.4141,0;11.1652,-5.566,0;10.164,-5.5301,0;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;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;11.0072,-6.7485,0;10.2417,-6.7223,0;11.2694,-5.077,0;11.6288,-5.7534,0;10.0945,-5.035,0;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	CHEMBL5188942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188942.sdf