CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196903 (2539754)

Formula C₂₀H₁₅F₅N₆

MW 434.38

InChIKey FAJXKFFOWDVTPP-MCGURSJENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

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 4.56

logP 5.46

PSA 78.52

MR 104.904

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.00579

PM7_Total_Energy_ev -6103.08403

PM7_Electronic_Energy_ev -43029.103

PM7_Dipole_Debye 7.49086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 416.25

PM7_COSMO_Volue_cubic_ang 455.54

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.265

PM7_Global_Hardness_ev 3.6325

PM7_Global_Softness_ev 0.27529249827942187

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.908125

PM7_Electrophilicity_ev 3.5068487611837575

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

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

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

InChI 1/C20H15F5N6/c1-10-6-17(31-30-10)28-18-14-5-3-12(20(23,24)25)7-16(14)27-19(29-18)26-9-11-2-4-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,26,27,28,29,30,31)/f/h26,28,30H

InChI_3D 1S/C20H15F5N6/c1-10-6-17(31-30-10)28-18-14-5-3-12(20(23,24)25)7-16(14)27-19(29-18)26-9-11-2-4-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,26,27,28,29,30,31)

AuxInfo 1/1/N:18,3,2,4,1,7,5,6,19,14,10,9,12,8,13,11,15,16,17,20,27,28,29,30,31,26,21,25,22,24,23/E:(23,24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;d7;s7;s8;;s14;s10;s9;s11d17;d16s17;d15;s14s23;s15s16;s17s19;s12;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s24;s25;s26;/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;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;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;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 CHEMBL5196903

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196903.sdf

Formula	C₂₀H₁₅F₅N₆
MW	434.38
InChIKey	FAJXKFFOWDVTPP-MCGURSJENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
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	4.56
logP	5.46
PSA	78.52
MR	104.904
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.00579
PM7_Total_Energy_ev	-6103.08403
PM7_Electronic_Energy_ev	-43029.103
PM7_Dipole_Debye	7.49086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	416.25
PM7_COSMO_Volue_cubic_ang	455.54
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.265
PM7_Global_Hardness_ev	3.6325
PM7_Global_Softness_ev	0.27529249827942187
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.908125
PM7_Electrophilicity_ev	3.5068487611837575
OPENEYE_Name	~{N}2-[(2,4-difluorophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-7-(trifluoromethyl)quinazoline-2,4-diamine
SMILES	c1cc(cc2c1c(nc(n2)NCc3ccc(cc3F)F)Nc4cc([nH]n4)C)C(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)cc(cc2)C(F)(F)F
InChI	1/C20H15F5N6/c1-10-6-17(31-30-10)28-18-14-5-3-12(20(23,24)25)7-16(14)27-19(29-18)26-9-11-2-4-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,26,27,28,29,30,31)/f/h26,28,30H
InChI_3D	1S/C20H15F5N6/c1-10-6-17(31-30-10)28-18-14-5-3-12(20(23,24)25)7-16(14)27-19(29-18)26-9-11-2-4-13(21)8-15(11)22/h2-8H,9H2,1H3,(H3,26,27,28,29,30,31)
AuxInfo	1/1/N:18,3,2,4,1,7,5,6,19,14,10,9,12,8,13,11,15,16,17,20,27,28,29,30,31,26,21,25,22,24,23/E:(23,24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNFFFFFHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s3;s5d8;s4d6;s6d10;d7;s7;s8;;s14;s10;s9;s11d17;d16s17;d15;s14s23;s15s16;s17s19;s12;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s24;s25;s26;/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;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;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;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	CHEMBL5196903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196903.sdf