CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186175 (2528001)

Formula C₁₉H₁₄F₆N₄O₂

MW 444.34

InChIKey DTLBHQFMAPVZKM-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 6.2154

PSA 68.3

MR 99.4514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.07677

PM7_Total_Energy_ev -6652.39213

PM7_Electronic_Energy_ev -47078.28831

PM7_Dipole_Debye 4.46986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 399.02

PM7_COSMO_Volue_cubic_ang 459.35

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.9509587933003427

OPENEYE_Name ~{N}4-[2-methyl-4-(trifluoromethoxy)phenyl]-~{N}2-[2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2nccc(n2)Nc3ccc(cc3C)OC(F)(F)F)OC(F)(F)F

Canonical_SMILES Cc1cc(ccc1Nc1ccnc(n1)Nc1ccccc1OC(F)(F)F)OC(F)(F)F

InChI 1/C19H14F6N4O2/c1-11-10-12(30-18(20,21)22)6-7-13(11)27-16-8-9-26-17(29-16)28-14-4-2-3-5-15(14)31-19(23,24)25/h2-10H,1H3,(H2,26,27,28,29)/f/h27-28H

InChI_3D 1S/C19H14F6N4O2/c1-11-10-12(30-18(20,21)22)6-7-13(11)27-16-8-9-26-17(29-16)28-14-4-2-3-5-15(14)31-19(23,24)25/h2-10H,1H3,(H2,26,27,28,29)

AuxInfo 1/1/N:17,1,2,3,5,6,4,7,9,8,10,13,11,12,14,15,16,18,19,26,27,28,29,30,31,20,22,23,21,24,25/E:(20,21,22)(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;s4d10;d3;s6d8;d5s12;s7;;s10;;;s9d16;d15s16;s11s15;s12s16;s13s18;s14s19;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s22;s23;/rC:1.7374,4.0052,0;2.602,4.5077,0;1.7346,3.0051,0;2.598,-1.4951,0;3.4726,4.0052,0;3.4686,-1.9977,0;;2.601,-3.5002,0;0,1.0051,0;1.7305,-2.9976,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4745,-3.0028,0;3.4786,3.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8638,-3.4964,0;5.8561,-3.3778,0;5.8602,2.6252,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.99,-3.8778,0;4.9942,2.1252,0;5.3561,-2.5118,0;6.3561,-4.2438,0;6.7221,-2.8778,0;5.3601,3.4912,0;6.3602,1.7592,0;6.7261,3.1253,0;1.3044,4.2551,0;2.6013,5.0077,0;1.3012,2.7557,0;2.5973,-.9951,0;3.9048,4.2565,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.5996,-4.0002,0;-.4337,1.2538,0;.6144,-3.063,0;.4304,-3.7457,0;1.1131,-3.9297,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5186175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186175.sdf

Formula	C₁₉H₁₄F₆N₄O₂
MW	444.34
InChIKey	DTLBHQFMAPVZKM-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	6.2154
PSA	68.3
MR	99.4514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.07677
PM7_Total_Energy_ev	-6652.39213
PM7_Electronic_Energy_ev	-47078.28831
PM7_Dipole_Debye	4.46986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	399.02
PM7_COSMO_Volue_cubic_ang	459.35
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.9509587933003427
OPENEYE_Name	~{N}4-[2-methyl-4-(trifluoromethoxy)phenyl]-~{N}2-[2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2nccc(n2)Nc3ccc(cc3C)OC(F)(F)F)OC(F)(F)F
Canonical_SMILES	Cc1cc(ccc1Nc1ccnc(n1)Nc1ccccc1OC(F)(F)F)OC(F)(F)F
InChI	1/C19H14F6N4O2/c1-11-10-12(30-18(20,21)22)6-7-13(11)27-16-8-9-26-17(29-16)28-14-4-2-3-5-15(14)31-19(23,24)25/h2-10H,1H3,(H2,26,27,28,29)/f/h27-28H
InChI_3D	1S/C19H14F6N4O2/c1-11-10-12(30-18(20,21)22)6-7-13(11)27-16-8-9-26-17(29-16)28-14-4-2-3-5-15(14)31-19(23,24)25/h2-10H,1H3,(H2,26,27,28,29)
AuxInfo	1/1/N:17,1,2,3,5,6,4,7,9,8,10,13,11,12,14,15,16,18,19,26,27,28,29,30,31,20,22,23,21,24,25/E:(20,21,22)(23,24,25)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;s4d10;d3;s6d8;d5s12;s7;;s10;;;s9d16;d15s16;s11s15;s12s16;s13s18;s14s19;s18;s18;s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s22;s23;/rC:1.7374,4.0052,0;2.602,4.5077,0;1.7346,3.0051,0;2.598,-1.4951,0;3.4726,4.0052,0;3.4686,-1.9977,0;;2.601,-3.5002,0;0,1.0051,0;1.7305,-2.9976,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4745,-3.0028,0;3.4786,3.0001,0;.8674,-.4976,0;1.7348,1.0051,0;.8638,-3.4964,0;5.8561,-3.3778,0;5.8602,2.6252,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.99,-3.8778,0;4.9942,2.1252,0;5.3561,-2.5118,0;6.3561,-4.2438,0;6.7221,-2.8778,0;5.3601,3.4912,0;6.3602,1.7592,0;6.7261,3.1253,0;1.3044,4.2551,0;2.6013,5.0077,0;1.3012,2.7557,0;2.5973,-.9951,0;3.9048,4.2565,0;3.9008,-1.7464,0;-.4327,-.2506,0;2.5996,-4.0002,0;-.4337,1.2538,0;.6144,-3.063,0;.4304,-3.7457,0;1.1131,-3.9297,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5186175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186175.sdf