CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189366 (2531429)

Formula C₁₈H₁₅F₃N₄O

MW 360.34

InChIKey FEIWAWMUMYBDSM-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

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 4.35

logP 4.8769

PSA 59.07

MR 92.0514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.01045

PM7_Total_Energy_ev -4850.05719

PM7_Electronic_Energy_ev -33256.25996

PM7_Dipole_Debye 4.97213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 362.01

PM7_COSMO_Volue_cubic_ang 399.29

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.7544201638937174

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

SMILES c1ccc(cc1)CNc2ccnc(n2)Nc3ccccc3OC(F)(F)F

Canonical_SMILES FC(Oc1ccccc1Nc1nccc(n1)NCc1ccccc1)(F)F

InChI 1/C18H15F3N4O/c19-18(20,21)26-15-9-5-4-8-14(15)24-17-22-11-10-16(25-17)23-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,22,23,24,25)/f/h23-24H

InChI_3D 1S/C18H15F3N4O/c19-18(20,21)26-15-9-5-4-8-14(15)24-17-22-11-10-16(25-17)23-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,22,23,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,17,12,13,14,15,16,18,24,25,26,19,22,21,20,23/E:(2,3)(6,7)(19,20,21)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;d6s7;d8;d9s13;s10;;s12;;s11d16;d15s16;s13s16;s15s17;s14s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;s22;/rC:-2.6057,-3.5028,0;-1.7411,-4.0053,0;-2.6086,-2.5028,0;4.3256,-.5076,0;5.1959,-.0152,0;-.8706,-3.5027,0;-1.7381,-2.0002,0;3.461,-.0051,0;5.2018,.99,0;;0,1.0051,0;-.8647,-2.4976,0;3.4668,1.0001,0;4.3373,1.5027,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;5.2164,3.7476,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;4.3475,3.2527,0;5.7114,2.8787,0;4.7215,4.6166,0;6.0854,4.2426,0;-3.0387,-3.7528,0;-1.7418,-4.5053,0;-3.042,-2.2534,0;4.3226,-1.0076,0;5.6271,-.2684,0;-.4383,-3.754,0;-1.7396,-1.5002,0;3.0269,-.2532,0;5.637,1.2361,0;-.4327,-.2506,0;-.4337,1.2538,0;.2514,-2.4306,0;-.2486,-1.5646,0;2.6037,2.0026,0;1.3004,-1.7476,0;

Duplicates CHEMBL5189366

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189366.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189366.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189366.sdf

Formula	C₁₈H₁₅F₃N₄O
MW	360.34
InChIKey	FEIWAWMUMYBDSM-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
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	4.35
logP	4.8769
PSA	59.07
MR	92.0514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.01045
PM7_Total_Energy_ev	-4850.05719
PM7_Electronic_Energy_ev	-33256.25996
PM7_Dipole_Debye	4.97213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	362.01
PM7_COSMO_Volue_cubic_ang	399.29
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.7544201638937174
OPENEYE_Name	~{N}4-benzyl-~{N}2-[2-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)CNc2ccnc(n2)Nc3ccccc3OC(F)(F)F
Canonical_SMILES	FC(Oc1ccccc1Nc1nccc(n1)NCc1ccccc1)(F)F
InChI	1/C18H15F3N4O/c19-18(20,21)26-15-9-5-4-8-14(15)24-17-22-11-10-16(25-17)23-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,22,23,24,25)/f/h23-24H
InChI_3D	1S/C18H15F3N4O/c19-18(20,21)26-15-9-5-4-8-14(15)24-17-22-11-10-16(25-17)23-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,22,23,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,17,12,13,14,15,16,18,24,25,26,19,22,21,20,23/E:(2,3)(6,7)(19,20,21)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;d6s7;d8;d9s13;s10;;s12;;s11d16;d15s16;s13s16;s15s17;s14s18;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s21;s22;/rC:-2.6057,-3.5028,0;-1.7411,-4.0053,0;-2.6086,-2.5028,0;4.3256,-.5076,0;5.1959,-.0152,0;-.8706,-3.5027,0;-1.7381,-2.0002,0;3.461,-.0051,0;5.2018,.99,0;;0,1.0051,0;-.8647,-2.4976,0;3.4668,1.0001,0;4.3373,1.5027,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,-1.9976,0;5.2164,3.7476,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;4.3475,3.2527,0;5.7114,2.8787,0;4.7215,4.6166,0;6.0854,4.2426,0;-3.0387,-3.7528,0;-1.7418,-4.5053,0;-3.042,-2.2534,0;4.3226,-1.0076,0;5.6271,-.2684,0;-.4383,-3.754,0;-1.7396,-1.5002,0;3.0269,-.2532,0;5.637,1.2361,0;-.4327,-.2506,0;-.4337,1.2538,0;.2514,-2.4306,0;-.2486,-1.5646,0;2.6037,2.0026,0;1.3004,-1.7476,0;
Duplicates	CHEMBL5189366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189366.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189366.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189366.sdf