CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198244 (2541164)

Formula C₂₄H₂₄FN₅O₃

MW 449.49

InChIKey HOLSQEJUYKLXLJ-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 4.2879

PSA 105.24

MR 122.478

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.88759

PM7_Total_Energy_ev -5554.22135

PM7_Electronic_Energy_ev -46849.10035

PM7_Dipole_Debye 4.7023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 457.91

PM7_COSMO_Volue_cubic_ang 524.66

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 3.236466593042518

OPENEYE_Name ~{N}-[6-[3-(4-fluoroanilino)-5-(methylcarbamoyl)phenyl]pyrimidin-4-yl]tetrahydropyran-4-carboxamide

SMILES c1cc(ccc1Nc2cc(cc(c2)C(=O)NC)c3cc(ncn3)NC(=O)C4CCOCC4)F

Canonical_SMILES CNC(=O)c1cc(Nc2ccc(cc2)F)cc(c1)c1ncnc(c1)NC(=O)C1CCOCC1

InChI 1/C24H24FN5O3/c1-26-23(31)17-10-16(11-20(12-17)29-19-4-2-18(25)3-5-19)21-13-22(28-14-27-21)30-24(32)15-6-8-33-9-7-15/h2-5,10-15,29H,6-9H2,1H3,(H,26,31)(H,27,28,30,32)/f/h26,30H

InChI_3D 1S/C24H24FN5O3/c1-26-23(31)17-10-16(11-20(12-17)29-19-4-2-18(25)3-5-19)21-13-22(28-14-27-21)30-24(32)15-6-8-33-9-7-15/h2-5,10-15,29H,6-9H2,1H3,(H,26,31)(H,27,28,30,32)

AuxInfo 1/1/N:24,3,4,1,2,19,20,21,22,5,6,7,8,9,23,10,11,14,12,13,15,16,17,18,33,29,25,26,27,28,30,31,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5s6;s5d7;s1d2;d6s7;s3d4;d8s10;s8;s11;;;;s19;s20;s18s19s20;;d9s15;s9d16;s12s13;s16s18;s17s24;d17;d18;s21s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s27;s28;s29;/rC:-5.8574,1.3627,0;-4.9921,2.8665,0;-6.7286,1.8641,0;-5.8633,3.3679,0;-.8718,2.5026,0;-1.7373,.9987,0;-2.6069,2.5,0;;1.7348,1.0051,0;-.8675,1.5026,0;-1.7371,3.0039,0;-4.9935,1.8665,0;-2.6114,1.4949,0;-6.736,2.8692,0;0,1.0051,0;.8674,-.4976,0;-1.7371,4.0039,0;1.7334,-1.9976,0;1.3878,-4.686,0;2.7179,-3.572,0;2.0331,-5.4566,0;3.3633,-4.3427,0;1.7334,-3.7476,0;-.8711,5.5039,0;.8674,1.5126,0;1.7348,0,0;-3.4767,.9937,0;.8674,-1.4976,0;-.8711,4.5039,0;-2.6031,4.5039,0;2.5995,-1.4976,0;3.0242,-5.2889,0;-7.6028,3.3679,0;-5.856,.8627,0;-4.559,3.1165,0;-7.1606,1.6122,0;-5.8626,3.8679,0;-.4392,2.7532,0;-1.7351,.4987,0;-3.0396,2.7507,0;-.4327,-.2506,0;2.1685,1.2538,0;.9555,-4.4347,0;1.0656,-5.0684,0;3.1509,-3.322,0;2.5465,-3.1024,0;1.5994,-5.7054,0;2.2018,-5.9273,0;3.7971,-4.5914,0;3.6843,-3.9594,0;1.2412,-3.6598,0;-.3711,5.5039,0;-1.3711,5.5039,0;-.8711,6.0039,0;-3.476,.4937,0;.4344,-1.7476,0;-.4381,4.2539,0;

Duplicates CHEMBL5198244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198244.sdf

Formula	C₂₄H₂₄FN₅O₃
MW	449.49
InChIKey	HOLSQEJUYKLXLJ-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	4.2879
PSA	105.24
MR	122.478
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.88759
PM7_Total_Energy_ev	-5554.22135
PM7_Electronic_Energy_ev	-46849.10035
PM7_Dipole_Debye	4.7023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	457.91
PM7_COSMO_Volue_cubic_ang	524.66
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	3.236466593042518
OPENEYE_Name	~{N}-[6-[3-(4-fluoroanilino)-5-(methylcarbamoyl)phenyl]pyrimidin-4-yl]tetrahydropyran-4-carboxamide
SMILES	c1cc(ccc1Nc2cc(cc(c2)C(=O)NC)c3cc(ncn3)NC(=O)C4CCOCC4)F
Canonical_SMILES	CNC(=O)c1cc(Nc2ccc(cc2)F)cc(c1)c1ncnc(c1)NC(=O)C1CCOCC1
InChI	1/C24H24FN5O3/c1-26-23(31)17-10-16(11-20(12-17)29-19-4-2-18(25)3-5-19)21-13-22(28-14-27-21)30-24(32)15-6-8-33-9-7-15/h2-5,10-15,29H,6-9H2,1H3,(H,26,31)(H,27,28,30,32)/f/h26,30H
InChI_3D	1S/C24H24FN5O3/c1-26-23(31)17-10-16(11-20(12-17)29-19-4-2-18(25)3-5-19)21-13-22(28-14-27-21)30-24(32)15-6-8-33-9-7-15/h2-5,10-15,29H,6-9H2,1H3,(H,26,31)(H,27,28,30,32)
AuxInfo	1/1/N:24,3,4,1,2,19,20,21,22,5,6,7,8,9,23,10,11,14,12,13,15,16,17,18,33,29,25,26,27,28,30,31,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5s6;s5d7;s1d2;d6s7;s3d4;d8s10;s8;s11;;;;s19;s20;s18s19s20;;d9s15;s9d16;s12s13;s16s18;s17s24;d17;d18;s21s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s27;s28;s29;/rC:-5.8574,1.3627,0;-4.9921,2.8665,0;-6.7286,1.8641,0;-5.8633,3.3679,0;-.8718,2.5026,0;-1.7373,.9987,0;-2.6069,2.5,0;;1.7348,1.0051,0;-.8675,1.5026,0;-1.7371,3.0039,0;-4.9935,1.8665,0;-2.6114,1.4949,0;-6.736,2.8692,0;0,1.0051,0;.8674,-.4976,0;-1.7371,4.0039,0;1.7334,-1.9976,0;1.3878,-4.686,0;2.7179,-3.572,0;2.0331,-5.4566,0;3.3633,-4.3427,0;1.7334,-3.7476,0;-.8711,5.5039,0;.8674,1.5126,0;1.7348,0,0;-3.4767,.9937,0;.8674,-1.4976,0;-.8711,4.5039,0;-2.6031,4.5039,0;2.5995,-1.4976,0;3.0242,-5.2889,0;-7.6028,3.3679,0;-5.856,.8627,0;-4.559,3.1165,0;-7.1606,1.6122,0;-5.8626,3.8679,0;-.4392,2.7532,0;-1.7351,.4987,0;-3.0396,2.7507,0;-.4327,-.2506,0;2.1685,1.2538,0;.9555,-4.4347,0;1.0656,-5.0684,0;3.1509,-3.322,0;2.5465,-3.1024,0;1.5994,-5.7054,0;2.2018,-5.9273,0;3.7971,-4.5914,0;3.6843,-3.9594,0;1.2412,-3.6598,0;-.3711,5.5039,0;-1.3711,5.5039,0;-.8711,6.0039,0;-3.476,.4937,0;.4344,-1.7476,0;-.4381,4.2539,0;
Duplicates	CHEMBL5198244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198244.sdf