CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189455 (2531529)

Formula C₁₈H₁₂F₆N₄O

MW 414.32

InChIKey OYAPRQWWNNYQOM-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 6.0272

PSA 59.07

MR 92.8044

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.36871

PM7_Total_Energy_ev -6207.24426

PM7_Electronic_Energy_ev -41540.02906

PM7_Dipole_Debye 4.18224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 374.91

PM7_COSMO_Volue_cubic_ang 425.47

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.227989715687508

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

SMILES c1ccc(c(c1)Nc2nccc(n2)Nc3ccc(cc3)C(F)(F)F)OC(F)(F)F

Canonical_SMILES FC(Oc1ccccc1Nc1nccc(n1)Nc1ccc(cc1)C(F)(F)F)(F)F

InChI 1/C18H12F6N4O/c19-17(20,21)11-5-7-12(8-6-11)26-15-9-10-25-16(28-15)27-13-3-1-2-4-14(13)29-18(22,23)24/h1-10H,(H2,25,26,27,28)/f/h26-27H

InChI_3D 1S/C18H12F6N4O/c19-17(20,21)11-5-7-12(8-6-11)26-15-9-10-25-16(28-15)27-13-3-1-2-4-14(13)29-18(22,23)24/h1-10H,(H2,25,26,27,28)

AuxInfo 1/1/N:1,2,5,8,3,4,6,7,9,10,11,12,13,14,15,16,17,18,24,25,26,27,28,29,19,21,22,20,23/E:(5,6)(7,8)(19,20,21)(22,23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;s3d4;s6d7;d5;d8s13;s9;;s11;;s10d16;d15s16;s12s15;s13s16;s14s18;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:1.7374,4.0052,0;2.602,4.5077,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.7346,3.0051,0;2.6069,-1.5002,0;1.7394,-3.0027,0;3.4726,4.0052,0;;0,1.0051,0;3.4745,-3.0028,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4786,3.0001,0;.8674,-.4976,0;1.7348,1.0051,0;4.3405,-3.5028,0;5.8602,2.6252,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.9942,2.1252,0;3.8405,-4.3688,0;4.8405,-2.6368,0;5.2065,-4.0028,0;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;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3012,2.7557,0;2.6083,-1.0002,0;1.3071,-3.254,0;3.9048,4.2565,0;-.4327,-.2506,0;-.4337,1.2538,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5189455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189455.sdf

Formula	C₁₈H₁₂F₆N₄O
MW	414.32
InChIKey	OYAPRQWWNNYQOM-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	6.0272
PSA	59.07
MR	92.8044
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.36871
PM7_Total_Energy_ev	-6207.24426
PM7_Electronic_Energy_ev	-41540.02906
PM7_Dipole_Debye	4.18224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	374.91
PM7_COSMO_Volue_cubic_ang	425.47
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.227989715687508
OPENEYE_Name	~{N}2-[2-(trifluoromethoxy)phenyl]-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2nccc(n2)Nc3ccc(cc3)C(F)(F)F)OC(F)(F)F
Canonical_SMILES	FC(Oc1ccccc1Nc1nccc(n1)Nc1ccc(cc1)C(F)(F)F)(F)F
InChI	1/C18H12F6N4O/c19-17(20,21)11-5-7-12(8-6-11)26-15-9-10-25-16(28-15)27-13-3-1-2-4-14(13)29-18(22,23)24/h1-10H,(H2,25,26,27,28)/f/h26-27H
InChI_3D	1S/C18H12F6N4O/c19-17(20,21)11-5-7-12(8-6-11)26-15-9-10-25-16(28-15)27-13-3-1-2-4-14(13)29-18(22,23)24/h1-10H,(H2,25,26,27,28)
AuxInfo	1/1/N:1,2,5,8,3,4,6,7,9,10,11,12,13,14,15,16,17,18,24,25,26,27,28,29,19,21,22,20,23/E:(5,6)(7,8)(19,20,21)(22,23,24)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOFFFFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;s3d4;s6d7;d5;d8s13;s9;;s11;;s10d16;d15s16;s12s15;s13s16;s14s18;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:1.7374,4.0052,0;2.602,4.5077,0;3.4774,-2.0028,0;2.6099,-3.5053,0;1.7346,3.0051,0;2.6069,-1.5002,0;1.7394,-3.0027,0;3.4726,4.0052,0;;0,1.0051,0;3.4745,-3.0028,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4786,3.0001,0;.8674,-.4976,0;1.7348,1.0051,0;4.3405,-3.5028,0;5.8602,2.6252,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.9942,2.1252,0;3.8405,-4.3688,0;4.8405,-2.6368,0;5.2065,-4.0028,0;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;3.9108,-1.7534,0;2.6106,-4.0053,0;1.3012,2.7557,0;2.6083,-1.0002,0;1.3071,-3.254,0;3.9048,4.2565,0;-.4327,-.2506,0;-.4337,1.2538,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5189455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189455.sdf