CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187048 (2528927)

Formula C₂₄H₁₇ClF₂N₄O₂

MW 466.88

InChIKey FXKHLPFXZPAEBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.2367

PSA 61.94

MR 123.74

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.92195

PM7_Total_Energy_ev -5708.09472

PM7_Electronic_Energy_ev -45343.99547

PM7_Dipole_Debye 9.67094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 442.07

PM7_COSMO_Volue_cubic_ang 502.9

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 3.614481325636389

OPENEYE_Name 8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one

SMILES c1cc(ccc1c2c3c(ccc(n3)OCC(F)F)cn(c2=O)c4ccc5c(c4)cn(n5)C)Cl

Canonical_SMILES FC(COc1ccc2c(n1)c(c1ccc(cc1)Cl)c(=O)n(c2)c1ccc2c(c1)cn(n2)C)F

InChI 1/C24H17ClF2N4O2/c1-30-11-16-10-18(7-8-19(16)29-30)31-12-15-4-9-21(33-13-20(26)27)28-23(15)22(24(31)32)14-2-5-17(25)6-3-14/h2-12,20H,13H2,1H3

InChI_3D 1S/C24H17ClF2N4O2/c1-30-11-16-10-18(7-8-19(16)29-30)31-12-15-4-9-21(33-13-20(26)27)28-23(15)22(24(31)32)14-2-5-17(25)6-3-14/h2-12,20H,13H2,1H3

AuxInfo 1/0/N:22,1,2,14,5,6,4,3,15,7,8,16,23,10,18,9,13,12,11,24,20,17,19,21,33,31,32,26,25,27,28,29,30/E:(2,3)(5,6)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7d8;s1d2;s3s9;s4d7;s5d6;;d14;;s10;s14d16;d17s18;s15;s17;;;s23;d11;s19d20;s8s22s25;s12s16s21;d21;s20s23;s24;s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s22;s22;s22;s23;s23;s24;/rC:-3.4773,3.0233,0;-1.7423,3.0233,0;-5.2137,-2.0077,0;-4.3457,-1.4998,0;-3.4773,4.0285,0;-1.7423,4.0285,0;-5.2138,.0039,0;-7.0396,-.1815,0;-6.0818,-.4928,0;-2.6098,2.5258,0;-6.0817,-1.4999,0;-4.3458,-.494,0;-2.6098,4.5362,0;-.8766,-.498,0;;-2.6098,-.492,0;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.0043,1.0087,0;-3.4805,1.0162,0;-8.6316,-.9965,0;.8783,2.5041,0;.8836,3.504,0;-7.0395,-1.8109,0;-.868,1.5198,0;-7.6316,-.9964,0;-3.4805,.0073,0;-4.348,1.5136,0;.873,1.5041,0;-.1163,3.5094,0;1.8836,3.4987,0;-2.6098,5.5362,0;-3.91,2.7727,0;-1.3097,2.7727,0;-5.2137,-2.5077,0;-3.912,-1.7485,0;-3.911,4.2772,0;-1.3086,4.2772,0;-5.2136,.5039,0;-7.1941,.294,0;-.8794,-.998,0;.4316,-.2524,0;-2.6093,-.992,0;-8.6315,-1.4965,0;-8.6316,-.4965,0;-9.1316,-.9966,0;1.3783,2.5014,0;.3783,2.5067,0;.8863,4.004,0;

Duplicates CHEMBL5187048

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187048.sdf

Formula	C₂₄H₁₇ClF₂N₄O₂
MW	466.88
InChIKey	FXKHLPFXZPAEBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.2367
PSA	61.94
MR	123.74
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.92195
PM7_Total_Energy_ev	-5708.09472
PM7_Electronic_Energy_ev	-45343.99547
PM7_Dipole_Debye	9.67094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	442.07
PM7_COSMO_Volue_cubic_ang	502.9
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	3.614481325636389
OPENEYE_Name	8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-6-(2-methylindazol-5-yl)-1,6-naphthyridin-7-one
SMILES	c1cc(ccc1c2c3c(ccc(n3)OCC(F)F)cn(c2=O)c4ccc5c(c4)cn(n5)C)Cl
Canonical_SMILES	FC(COc1ccc2c(n1)c(c1ccc(cc1)Cl)c(=O)n(c2)c1ccc2c(c1)cn(n2)C)F
InChI	1/C24H17ClF2N4O2/c1-30-11-16-10-18(7-8-19(16)29-30)31-12-15-4-9-21(33-13-20(26)27)28-23(15)22(24(31)32)14-2-5-17(25)6-3-14/h2-12,20H,13H2,1H3
InChI_3D	1S/C24H17ClF2N4O2/c1-30-11-16-10-18(7-8-19(16)29-30)31-12-15-4-9-21(33-13-20(26)27)28-23(15)22(24(31)32)14-2-5-17(25)6-3-14/h2-12,20H,13H2,1H3
AuxInfo	1/0/N:22,1,2,14,5,6,4,3,15,7,8,16,23,10,18,9,13,12,11,24,20,17,19,21,33,31,32,26,25,27,28,29,30/E:(2,3)(5,6)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;s7d8;s1d2;s3s9;s4d7;s5d6;;d14;;s10;s14d16;d17s18;s15;s17;;;s23;d11;s19d20;s8s22s25;s12s16s21;d21;s20s23;s24;s24;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s22;s22;s22;s23;s23;s24;/rC:-3.4773,3.0233,0;-1.7423,3.0233,0;-5.2137,-2.0077,0;-4.3457,-1.4998,0;-3.4773,4.0285,0;-1.7423,4.0285,0;-5.2138,.0039,0;-7.0396,-.1815,0;-6.0818,-.4928,0;-2.6098,2.5258,0;-6.0817,-1.4999,0;-4.3458,-.494,0;-2.6098,4.5362,0;-.8766,-.498,0;;-2.6098,-.492,0;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;.0043,1.0087,0;-3.4805,1.0162,0;-8.6316,-.9965,0;.8783,2.5041,0;.8836,3.504,0;-7.0395,-1.8109,0;-.868,1.5198,0;-7.6316,-.9964,0;-3.4805,.0073,0;-4.348,1.5136,0;.873,1.5041,0;-.1163,3.5094,0;1.8836,3.4987,0;-2.6098,5.5362,0;-3.91,2.7727,0;-1.3097,2.7727,0;-5.2137,-2.5077,0;-3.912,-1.7485,0;-3.911,4.2772,0;-1.3086,4.2772,0;-5.2136,.5039,0;-7.1941,.294,0;-.8794,-.998,0;.4316,-.2524,0;-2.6093,-.992,0;-8.6315,-1.4965,0;-8.6316,-.4965,0;-9.1316,-.9966,0;1.3783,2.5014,0;.3783,2.5067,0;.8863,4.004,0;
Duplicates	CHEMBL5187048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187048.sdf