CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196744 (2539566)

Formula C₂₃H₂₈F₃N₃O

MW 419.49

InChIKey SHNVFVSFHGBMLX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 6.9259

PSA 67.15

MR 115.489

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.26907

PM7_Total_Energy_ev -5455.47326

PM7_Electronic_Energy_ev -40012.49218

PM7_Dipole_Debye 3.98695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.79

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 453.2

PM7_COSMO_Volue_cubic_ang 503.24

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 7.79

PM7_Energy_Gap_ev 6.766

PM7_Global_Hardness_ev 3.383

PM7_Global_Softness_ev 0.29559562518474725

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -0.84575

PM7_Electrophilicity_ev 2.8704772391368607

OPENEYE_Name ~{N}-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclohexyl-propanamide

SMILES c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)CCC3CCCCC3)C(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1N)NCc1ccc(cc1)C(F)(F)F)CCC1CCCCC1

InChI 1/C23H28F3N3O/c24-23(25,26)18-9-6-17(7-10-18)15-28-19-11-12-21(20(27)14-19)29-22(30)13-8-16-4-2-1-3-5-16/h6-7,9-12,14,16,28H,1-5,8,13,15,27H2,(H,29,30)/f/h29H

InChI_3D 1S/C23H28F3N3O/c24-23(25,26)18-9-6-17(7-10-18)15-28-19-11-12-21(20(27)14-19)29-22(30)13-8-16-4-2-1-3-5-16/h6-7,9-12,14,16,28H,1-5,8,13,15,27H2,(H,29,30)

AuxInfo 1/1/N:14,15,16,17,18,1,2,22,3,4,5,6,21,7,20,19,8,9,10,12,11,13,23,28,29,30,24,26,25,27/E:(2,3)(4,5)(6,7)(9,10)(24,25,26)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s14;s14;s15;s16;s17s18;s8;s13;s19s21;s9;s12;s11s13;s10s20;d13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5,0;-1.7313,-4.0038,0;-1.7373,-1.9987,0;;0,2.0104,0;-.866,-2.5,0;-2.6026,-3.5025,0;-2.61,-2.4974,0;-3.462,-5.0063,0;-8.682,-6.5513,0;-8.0433,-5.7818,0;-8.3404,-7.4911,0;-7.053,-5.9539,0;-7.3501,-7.6633,0;-6.7013,-6.8955,0;0,-1,0;-4.3258,-5.5101,0;-5.1896,-6.0139,0;0,3.0104,0;-3.4767,-1.9986,0;-3.4664,-4.0063,0;0,-2,0;-2.5938,-5.5025,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-3.7494,0;-1.7299,-4.5038,0;-1.7365,-1.4987,0;-9.1147,-6.8019,0;-9.0047,-6.1693,0;-8.4774,-5.5337,0;-7.8739,-5.3114,0;-8.3397,-7.9911,0;-8.8328,-7.5782,0;-7.0552,-5.4539,0;-6.5611,-5.864,0;-6.9174,-7.9139,0;-7.5209,-8.1332,0;-6.3798,-7.2784,0;.5,-1,0;-.5,-1,0;-4.0739,-5.942,0;-4.5777,-5.0782,0;-5.4416,-5.582,0;-4.9377,-6.4458,0;-3.9094,-2.2492,0;-3.4775,-1.4986,0;-3.9005,-3.7582,0;.433,-2.25,0;

Duplicates CHEMBL5196744

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196744.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196744.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196744.sdf

Formula	C₂₃H₂₈F₃N₃O
MW	419.49
InChIKey	SHNVFVSFHGBMLX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	6.9259
PSA	67.15
MR	115.489
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.26907
PM7_Total_Energy_ev	-5455.47326
PM7_Electronic_Energy_ev	-40012.49218
PM7_Dipole_Debye	3.98695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.79
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	453.2
PM7_COSMO_Volue_cubic_ang	503.24
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	7.79
PM7_Energy_Gap_ev	6.766
PM7_Global_Hardness_ev	3.383
PM7_Global_Softness_ev	0.29559562518474725
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-0.84575
PM7_Electrophilicity_ev	2.8704772391368607
OPENEYE_Name	~{N}-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-3-cyclohexyl-propanamide
SMILES	c1cc(ccc1CNc2ccc(c(c2)N)NC(=O)CCC3CCCCC3)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1N)NCc1ccc(cc1)C(F)(F)F)CCC1CCCCC1
InChI	1/C23H28F3N3O/c24-23(25,26)18-9-6-17(7-10-18)15-28-19-11-12-21(20(27)14-19)29-22(30)13-8-16-4-2-1-3-5-16/h6-7,9-12,14,16,28H,1-5,8,13,15,27H2,(H,29,30)/f/h29H
InChI_3D	1S/C23H28F3N3O/c24-23(25,26)18-9-6-17(7-10-18)15-28-19-11-12-21(20(27)14-19)29-22(30)13-8-16-4-2-1-3-5-16/h6-7,9-12,14,16,28H,1-5,8,13,15,27H2,(H,29,30)
AuxInfo	1/1/N:14,15,16,17,18,1,2,22,3,4,5,6,21,7,20,19,8,9,10,12,11,13,23,28,29,30,24,26,25,27/E:(2,3)(4,5)(6,7)(9,10)(24,25,26)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s14;s14;s15;s16;s17s18;s8;s13;s19s21;s9;s12;s11s13;s10s20;d13;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-3.5,0;-1.7313,-4.0038,0;-1.7373,-1.9987,0;;0,2.0104,0;-.866,-2.5,0;-2.6026,-3.5025,0;-2.61,-2.4974,0;-3.462,-5.0063,0;-8.682,-6.5513,0;-8.0433,-5.7818,0;-8.3404,-7.4911,0;-7.053,-5.9539,0;-7.3501,-7.6633,0;-6.7013,-6.8955,0;0,-1,0;-4.3258,-5.5101,0;-5.1896,-6.0139,0;0,3.0104,0;-3.4767,-1.9986,0;-3.4664,-4.0063,0;0,-2,0;-2.5938,-5.5025,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-3.7494,0;-1.7299,-4.5038,0;-1.7365,-1.4987,0;-9.1147,-6.8019,0;-9.0047,-6.1693,0;-8.4774,-5.5337,0;-7.8739,-5.3114,0;-8.3397,-7.9911,0;-8.8328,-7.5782,0;-7.0552,-5.4539,0;-6.5611,-5.864,0;-6.9174,-7.9139,0;-7.5209,-8.1332,0;-6.3798,-7.2784,0;.5,-1,0;-.5,-1,0;-4.0739,-5.942,0;-4.5777,-5.0782,0;-5.4416,-5.582,0;-4.9377,-6.4458,0;-3.9094,-2.2492,0;-3.4775,-1.4986,0;-3.9005,-3.7582,0;.433,-2.25,0;
Duplicates	CHEMBL5196744
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196744.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196744.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196744.sdf