CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188429 (2530403)

Formula C₂₃H₂₀F₄N₆O

MW 472.45

InChIKey RZKHGQXOBGRHRI-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 5.0327

PSA 89.93

MR 118.147

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.48547

PM7_Total_Energy_ev -6368.66171

PM7_Electronic_Energy_ev -54977.78231

PM7_Dipole_Debye 4.23557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 397.48

PM7_COSMO_Volue_cubic_ang 524.81

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.2803866348448687

OPENEYE_Name 4-amino-~{N}-cyclobutyl-7-fluoro-1-methyl-~{N}-[[5-(trifluoromethyl)-2-pyridyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

SMILES c1cc(ncc1C(F)(F)F)CN(C(=O)c2cc3c(cc2F)nc(c4c3n(nc4)C)N)C5CCC5

Canonical_SMILES Fc1cc2nc(N)c3c(c2cc1C(=O)N(C1CCC1)Cc1ccc(cn1)C(F)(F)F)n(C)nc3

InChI 1/C23H20F4N6O/c1-32-20-16-7-15(18(24)8-19(16)31-21(28)17(20)10-30-32)22(34)33(14-3-2-4-14)11-13-6-5-12(9-29-13)23(25,26)27/h5-10,14H,2-4,11H2,1H3,(H2,28,31)/f/h28H2

InChI_3D 1S/C23H20F4N6O/c1-32-20-16-7-15(18(24)8-19(16)31-21(28)17(20)10-30-32)22(34)33(14-3-2-4-14)11-13-6-5-12(9-29-13)23(25,26)27/h5-10,14H,2-4,11H2,1H3,(H2,28,31)

AuxInfo 1/1/N:21,17,18,19,1,2,3,4,6,5,22,10,14,20,9,7,8,13,11,12,15,16,23,31,32,33,34,28,24,25,26,27,29,30/E:(3,4)(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s5;s3;s1d6;d4s7;s7d8;s4d9;s2;s8;s9;;s17;s17;s18s19;;s14;s10;s6d14;d5;s11d15;s12s21s25;s15;s16s20s22;d16;s13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s28;s28;/rC:-3.2424,-2.8789,0;-3.2452,-1.8788,0;.8679,1.5134,0;.8679,-.4978,0;4.224,1.6775,0;-1.5073,-2.8789,0;1.7358,1.0056,0;3.4726,1.0054,0;0,1.0056,0;-2.3778,-3.3814,0;1.7371,0,0;2.6012,1.5124,0;;-2.3747,-1.3763,0;3.4748,.0022,0;-1.5181,1.8762,0;-4.2707,3.6093,0;-3.4032,3.1118,0;-4.7682,2.7418,0;-3.9007,2.2443,0;2.1472,3.2429,0;-2.3798,.3737,0;-2.3793,-4.3814,0;-1.5013,-1.8738,0;3.817,2.5999,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-2.3826,1.3737,0;-1.521,2.8762,0;-.8653,-.5012,0;-1.3793,-4.3829,0;-3.3793,-4.3799,0;-2.3809,-5.3814,0;-3.6754,-3.1288,0;-3.6786,-1.6294,0;.8679,2.0134,0;.8677,-.9978,0;4.7127,1.5719,0;-1.075,-3.1302,0;-4.7044,3.858,0;-4.0219,4.043,0;-3.1545,3.5455,0;-2.9695,2.863,0;-5.0169,2.3081,0;-5.2019,2.9906,0;-4.1495,1.8106,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8139,3.6155,0;-2.8797,.3723,0;-1.8798,.3752,0;4.3412,-.9975,0;4.7739,-.2474,0;

Duplicates CHEMBL5188429

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188429.sdf

Formula	C₂₃H₂₀F₄N₆O
MW	472.45
InChIKey	RZKHGQXOBGRHRI-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	5.0327
PSA	89.93
MR	118.147
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.48547
PM7_Total_Energy_ev	-6368.66171
PM7_Electronic_Energy_ev	-54977.78231
PM7_Dipole_Debye	4.23557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	397.48
PM7_COSMO_Volue_cubic_ang	524.81
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.2803866348448687
OPENEYE_Name	4-amino-~{N}-cyclobutyl-7-fluoro-1-methyl-~{N}-[[5-(trifluoromethyl)-2-pyridyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILES	c1cc(ncc1C(F)(F)F)CN(C(=O)c2cc3c(cc2F)nc(c4c3n(nc4)C)N)C5CCC5
Canonical_SMILES	Fc1cc2nc(N)c3c(c2cc1C(=O)N(C1CCC1)Cc1ccc(cn1)C(F)(F)F)n(C)nc3
InChI	1/C23H20F4N6O/c1-32-20-16-7-15(18(24)8-19(16)31-21(28)17(20)10-30-32)22(34)33(14-3-2-4-14)11-13-6-5-12(9-29-13)23(25,26)27/h5-10,14H,2-4,11H2,1H3,(H2,28,31)/f/h28H2
InChI_3D	1S/C23H20F4N6O/c1-32-20-16-7-15(18(24)8-19(16)31-21(28)17(20)10-30-32)22(34)33(14-3-2-4-14)11-13-6-5-12(9-29-13)23(25,26)27/h5-10,14H,2-4,11H2,1H3,(H2,28,31)
AuxInfo	1/1/N:21,17,18,19,1,2,3,4,6,5,22,10,14,20,9,7,8,13,11,12,15,16,23,31,32,33,34,28,24,25,26,27,29,30/E:(3,4)(25,26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s5;s3;s1d6;d4s7;s7d8;s4d9;s2;s8;s9;;s17;s17;s18s19;;s14;s10;s6d14;d5;s11d15;s12s21s25;s15;s16s20s22;d16;s13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s28;s28;/rC:-3.2424,-2.8789,0;-3.2452,-1.8788,0;.8679,1.5134,0;.8679,-.4978,0;4.224,1.6775,0;-1.5073,-2.8789,0;1.7358,1.0056,0;3.4726,1.0054,0;0,1.0056,0;-2.3778,-3.3814,0;1.7371,0,0;2.6012,1.5124,0;;-2.3747,-1.3763,0;3.4748,.0022,0;-1.5181,1.8762,0;-4.2707,3.6093,0;-3.4032,3.1118,0;-4.7682,2.7418,0;-3.9007,2.2443,0;2.1472,3.2429,0;-2.3798,.3737,0;-2.3793,-4.3814,0;-1.5013,-1.8738,0;3.817,2.5999,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;-2.3826,1.3737,0;-1.521,2.8762,0;-.8653,-.5012,0;-1.3793,-4.3829,0;-3.3793,-4.3799,0;-2.3809,-5.3814,0;-3.6754,-3.1288,0;-3.6786,-1.6294,0;.8679,2.0134,0;.8677,-.9978,0;4.7127,1.5719,0;-1.075,-3.1302,0;-4.7044,3.858,0;-4.0219,4.043,0;-3.1545,3.5455,0;-2.9695,2.863,0;-5.0169,2.3081,0;-5.2019,2.9906,0;-4.1495,1.8106,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8139,3.6155,0;-2.8797,.3723,0;-1.8798,.3752,0;4.3412,-.9975,0;4.7739,-.2474,0;
Duplicates	CHEMBL5188429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188429.sdf