CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193032 (2535487)

Formula C₂₂H₁₇F₅N₆

MW 460.42

InChIKey DLSIYVCTRLSRIK-NVZYQCABNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 6.029

PSA 78.52

MR 112.404

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.13317

PM7_Total_Energy_ev -6374.69903

PM7_Electronic_Energy_ev -46710.32933

PM7_Dipole_Debye 7.28609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 446

PM7_COSMO_Volue_cubic_ang 493.64

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 3.51785259936735

OPENEYE_Name ~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)quinazoline-2,4-diamine

SMILES c1cc(cc2c1c(nc(n2)NCc3ccc(cc3F)F)Nc4cc([nH]n4)C5CC5)C(F)(F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cc(cc2)C(F)(F)F

InChI 1/C22H17F5N6/c23-14-5-3-12(16(24)8-14)10-28-21-29-18-7-13(22(25,26)27)4-6-15(18)20(31-21)30-19-9-17(32-33-19)11-1-2-11/h3-9,11H,1-2,10H2,(H3,28,29,30,31,32,33)/f/h28,30,32H

InChI_3D 1S/C22H17F5N6/c23-14-5-3-12(16(24)8-14)10-28-21-29-18-7-13(22(25,26)27)4-6-15(18)20(31-21)30-19-9-17(32-33-19)11-1-2-11/h3-9,11H,1-2,10H2,(H3,28,29,30,31,32,33)

AuxInfo 1/1/N:18,19,3,2,4,1,5,6,7,21,20,10,9,12,8,13,14,11,15,16,17,22,29,30,31,32,33,28,23,27,24,26,25/E:(1,2)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;d7;s7;s8;;;s18;s14s18s19;s10;s9;s11d17;d16s17;d15;s14s25;s15s16;s17s21;s12;s13;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s26;s27;s28;/rC:.8679,-.4977,0;;5.2106,4.0085,0;5.2103,5.0085,0;.8679,1.5135,0;3.4752,5.013,0;3.5711,-2.9937,0;1.7371,0,0;0,1.0056,0;4.3387,3.5082,0;1.7358,1.0056,0;4.3471,5.5133,0;3.4666,4.0079,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;5.9285,-3.8766,0;5.6516,-4.8375,0;4.9558,-4.1167,0;4.3391,2.5082,0;-.8675,1.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3512,6.5133,0;2.5993,3.5102,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-.4326,-.2506,0;5.6433,3.758,0;5.644,5.2574,0;.8679,2.0135,0;3.0436,5.2654,0;3.199,-3.3276,0;6.4257,-3.9298,0;5.8947,-3.3778,0;5.3575,-5.2419,0;6.1008,-5.0572,0;4.5411,-4.3959,0;4.8391,2.5083,0;3.8391,2.508,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;

Duplicates CHEMBL5193032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193032.sdf

Formula	C₂₂H₁₇F₅N₆
MW	460.42
InChIKey	DLSIYVCTRLSRIK-NVZYQCABNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	6.029
PSA	78.52
MR	112.404
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.13317
PM7_Total_Energy_ev	-6374.69903
PM7_Electronic_Energy_ev	-46710.32933
PM7_Dipole_Debye	7.28609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	446
PM7_COSMO_Volue_cubic_ang	493.64
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	3.51785259936735
OPENEYE_Name	~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)quinazoline-2,4-diamine
SMILES	c1cc(cc2c1c(nc(n2)NCc3ccc(cc3F)F)Nc4cc([nH]n4)C5CC5)C(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cc(cc2)C(F)(F)F
InChI	1/C22H17F5N6/c23-14-5-3-12(16(24)8-14)10-28-21-29-18-7-13(22(25,26)27)4-6-15(18)20(31-21)30-19-9-17(32-33-19)11-1-2-11/h3-9,11H,1-2,10H2,(H3,28,29,30,31,32,33)/f/h28,30,32H
InChI_3D	1S/C22H17F5N6/c23-14-5-3-12(16(24)8-14)10-28-21-29-18-7-13(22(25,26)27)4-6-15(18)20(31-21)30-19-9-17(32-33-19)11-1-2-11/h3-9,11H,1-2,10H2,(H3,28,29,30,31,32,33)
AuxInfo	1/1/N:18,19,3,2,4,1,5,6,7,21,20,10,9,12,8,13,14,11,15,16,17,22,29,30,31,32,33,28,23,27,24,26,25/E:(1,2)(25,26,27)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;d7;s7;s8;;;s18;s14s18s19;s10;s9;s11d17;d16s17;d15;s14s25;s15s16;s17s21;s12;s13;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s26;s27;s28;/rC:.8679,-.4977,0;;5.2106,4.0085,0;5.2103,5.0085,0;.8679,1.5135,0;3.4752,5.013,0;3.5711,-2.9937,0;1.7371,0,0;0,1.0056,0;4.3387,3.5082,0;1.7358,1.0056,0;4.3471,5.5133,0;3.4666,4.0079,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;5.9285,-3.8766,0;5.6516,-4.8375,0;4.9558,-4.1167,0;4.3391,2.5082,0;-.8675,1.5031,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3512,6.5133,0;2.5993,3.5102,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;.8677,-.9977,0;-.4326,-.2506,0;5.6433,3.758,0;5.644,5.2574,0;.8679,2.0135,0;3.0436,5.2654,0;3.199,-3.3276,0;6.4257,-3.9298,0;5.8947,-3.3778,0;5.3575,-5.2419,0;6.1008,-5.0572,0;4.5411,-4.3959,0;4.8391,2.5083,0;3.8391,2.508,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;
Duplicates	CHEMBL5193032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193032.sdf