CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197404 (2540273)

Formula C₁₈H₁₂F₆N₄O₂

MW 430.32

InChIKey YUYXUAHJUYTERF-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 44

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 5.21

logP 5.907

PSA 68.3

MR 94.4854

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.34649

PM7_Total_Energy_ev -6502.28193

PM7_Electronic_Energy_ev -46901.20266

PM7_Dipole_Debye 4.36879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 357.86

PM7_COSMO_Volue_cubic_ang 435.67

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.930022784730123

OPENEYE_Name ~{N}2-[3-(trifluoromethoxy)phenyl]-~{N}4-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc(c1)OC(F)(F)F)Nc2nccc(n2)Nc3ccc(cc3)OC(F)(F)F

Canonical_SMILES FC(Oc1ccc(cc1)Nc1ccnc(n1)Nc1cccc(c1)OC(F)(F)F)(F)F

InChI 1/C18H12F6N4O2/c19-17(20,21)29-13-6-4-11(5-7-13)26-15-8-9-25-16(28-15)27-12-2-1-3-14(10-12)30-18(22,23)24/h1-10H,(H2,25,26,27,28)/f/h26-27H

InChI_3D 1S/C18H12F6N4O2/c19-17(20,21)29-13-6-4-11(5-7-13)26-15-8-9-25-16(28-15)27-12-2-1-3-14(10-12)30-18(22,23)24/h1-10H,(H2,25,26,27,28)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,10,9,11,12,13,14,15,16,17,18,25,26,27,28,29,30,19,21,22,20,23,24/E:(4,5)(6,7)(19,20,21)(22,23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s3d4;s2d9;s6d7;d5s9;s8;;;;s10d16;d15s16;s11s15;s12s16;s13s17;s14s18;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:3.4792,4.0014,0;3.4719,3.0014,0;1.7305,-2.9976,0;2.598,-1.4951,0;2.6108,4.5077,0;2.601,-3.5002,0;3.4686,-1.9977,0;;1.7368,3.009,0;0,1.0051,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4745,-3.0028,0;1.7353,4.0141,0;.8674,-.4976,0;1.7348,1.0051,0;4.99,-4.8778,0;.2279,5.8957,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.99,-3.8778,0;.2235,4.8957,0;3.99,-4.8778,0;5.99,-4.8778,0;4.99,-5.8778,0;1.2279,5.8913,0;-.7721,5.9,0;.2322,6.8957,0;3.9136,4.2489,0;3.9039,2.7495,0;1.2971,-3.247,0;2.5973,-.9951,0;2.6145,5.0077,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;1.3035,2.7596,0;-.4337,1.2538,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates CHEMBL5197404

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197404.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197404.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197404.sdf

Formula	C₁₈H₁₂F₆N₄O₂
MW	430.32
InChIKey	YUYXUAHJUYTERF-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	44
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	5.21
logP	5.907
PSA	68.3
MR	94.4854
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.34649
PM7_Total_Energy_ev	-6502.28193
PM7_Electronic_Energy_ev	-46901.20266
PM7_Dipole_Debye	4.36879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	357.86
PM7_COSMO_Volue_cubic_ang	435.67
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.930022784730123
OPENEYE_Name	~{N}2-[3-(trifluoromethoxy)phenyl]-~{N}4-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)OC(F)(F)F)Nc2nccc(n2)Nc3ccc(cc3)OC(F)(F)F
Canonical_SMILES	FC(Oc1ccc(cc1)Nc1ccnc(n1)Nc1cccc(c1)OC(F)(F)F)(F)F
InChI	1/C18H12F6N4O2/c19-17(20,21)29-13-6-4-11(5-7-13)26-15-8-9-25-16(28-15)27-12-2-1-3-14(10-12)30-18(22,23)24/h1-10H,(H2,25,26,27,28)/f/h26-27H
InChI_3D	1S/C18H12F6N4O2/c19-17(20,21)29-13-6-4-11(5-7-13)26-15-8-9-25-16(28-15)27-12-2-1-3-14(10-12)30-18(22,23)24/h1-10H,(H2,25,26,27,28)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,10,9,11,12,13,14,15,16,17,18,25,26,27,28,29,30,19,21,22,20,23,24/E:(4,5)(6,7)(19,20,21)(22,23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s3d4;s2d9;s6d7;d5s9;s8;;;;s10d16;d15s16;s11s15;s12s16;s13s17;s14s18;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;/rC:3.4792,4.0014,0;3.4719,3.0014,0;1.7305,-2.9976,0;2.598,-1.4951,0;2.6108,4.5077,0;2.601,-3.5002,0;3.4686,-1.9977,0;;1.7368,3.009,0;0,1.0051,0;1.7334,-1.9976,0;2.6052,2.5026,0;3.4745,-3.0028,0;1.7353,4.0141,0;.8674,-.4976,0;1.7348,1.0051,0;4.99,-4.8778,0;.2279,5.8957,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;4.99,-3.8778,0;.2235,4.8957,0;3.99,-4.8778,0;5.99,-4.8778,0;4.99,-5.8778,0;1.2279,5.8913,0;-.7721,5.9,0;.2322,6.8957,0;3.9136,4.2489,0;3.9039,2.7495,0;1.2971,-3.247,0;2.5973,-.9951,0;2.6145,5.0077,0;2.5996,-4.0002,0;3.9008,-1.7464,0;-.4327,-.2506,0;1.3035,2.7596,0;-.4337,1.2538,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197404.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197404.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197404.sdf