CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187293 (2529186)

Formula C₂₁H₂₄F₃N₇O₂

MW 463.47

InChIKey NJKUDJWVKYMADV-SWUIVHNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.3508

PSA 115.22

MR 119.186

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.21669

PM7_Total_Energy_ev -6193.76421

PM7_Electronic_Energy_ev -50396.44937

PM7_Dipole_Debye 1.73859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 440.65

PM7_COSMO_Volue_cubic_ang 506.47

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.7565475463943208

OPENEYE_Name 5-[4-morpholino-6-[[4-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine

SMILES c1cc2c(cc1c3nc(nc(n3)NC4CCC(CC4)C(F)(F)F)N5CCOCC5)nc(o2)N

Canonical_SMILES Nc1oc2c(n1)cc(cc2)c1nc(N[C@@H]2CC[C@@H](CC2)C(F)(F)F)nc(n1)N1CCOCC1

InChI 1/C21H24F3N7O2/c22-21(23,24)13-2-4-14(5-3-13)26-19-28-17(29-20(30-19)31-7-9-32-10-8-31)12-1-6-16-15(11-12)27-18(25)33-16/h1,6,11,13-14H,2-5,7-10H2,(H2,25,27)(H,26,28,29,30)/f/h26H,25H2

InChI_3D 1S/C21H24F3N7O2/c22-21(23,24)13-2-4-14(5-3-13)26-19-28-17(29-20(30-19)31-7-9-32-10-8-31)12-1-6-16-15(11-12)27-18(25)33-16/h1,6,11,13-14H,2-5,7-10H2,(H2,25,27)(H,26,28,29,30)/t13-,14+

AuxInfo 1/1/N:1,11,12,13,14,2,15,16,17,18,3,4,19,20,5,6,7,10,9,8,21,31,32,33,27,28,22,24,23,25,26,30,29/E:(2,3)(4,5)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11;s12;;;s15;s16;s11s12;s13s14;s19;s5d10;d7s8;s7d9;d8s9;s8s15s16;s10;s9s20;s6s10;s17s18;s21;s21;s21;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s27;s27;s28;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-.5367,-5.6006,0;1.0975,-5.0177,0;-.8744,-4.6539,0;.7598,-4.071,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-5.2008,.0054,0;-4.3311,1.5067,0;.4476,-5.7778,0;-.2279,-3.8842,0;1.9566,-6.6639,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;4.2858,.5024,0;-1.7395,-3.0025,0;2.6938,1.3169,0;-5.2052,1.0106,0;2.463,-5.8016,0;1.4502,-7.5262,0;2.8189,-7.1703,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5389,-6.1006,0;-1.0295,-5.6848,0;1.5323,-4.7709,0;1.4157,-5.4034,0;-1.3085,-4.9019,0;-1.1948,-4.2701,0;.7649,-3.571,0;1.2529,-3.9883,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;.274,-6.2467,0;-.0529,-3.4158,0;4.5358,.9354,0;4.5358,.0694,0;-2.1736,-3.2506,0;

Duplicates CHEMBL5187293

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187293.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187293.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187293.sdf

Formula	C₂₁H₂₄F₃N₇O₂
MW	463.47
InChIKey	NJKUDJWVKYMADV-SWUIVHNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.3508
PSA	115.22
MR	119.186
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.21669
PM7_Total_Energy_ev	-6193.76421
PM7_Electronic_Energy_ev	-50396.44937
PM7_Dipole_Debye	1.73859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	440.65
PM7_COSMO_Volue_cubic_ang	506.47
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.7565475463943208
OPENEYE_Name	5-[4-morpholino-6-[[4-(trifluoromethyl)cyclohexyl]amino]-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)NC4CCC(CC4)C(F)(F)F)N5CCOCC5)nc(o2)N
Canonical_SMILES	Nc1oc2c(n1)cc(cc2)c1nc(N[C@@H]2CC[C@@H](CC2)C(F)(F)F)nc(n1)N1CCOCC1
InChI	1/C21H24F3N7O2/c22-21(23,24)13-2-4-14(5-3-13)26-19-28-17(29-20(30-19)31-7-9-32-10-8-31)12-1-6-16-15(11-12)27-18(25)33-16/h1,6,11,13-14H,2-5,7-10H2,(H2,25,27)(H,26,28,29,30)/f/h26H,25H2
InChI_3D	1S/C21H24F3N7O2/c22-21(23,24)13-2-4-14(5-3-13)26-19-28-17(29-20(30-19)31-7-9-32-10-8-31)12-1-6-16-15(11-12)27-18(25)33-16/h1,6,11,13-14H,2-5,7-10H2,(H2,25,27)(H,26,28,29,30)/t13-,14+
AuxInfo	1/1/N:1,11,12,13,14,2,15,16,17,18,3,4,19,20,5,6,7,10,9,8,21,31,32,33,27,28,22,24,23,25,26,30,29/E:(2,3)(4,5)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11;s12;;;s15;s16;s11s12;s13s14;s19;s5d10;d7s8;s7d9;d8s9;s8s15s16;s10;s9s20;s6s10;s17s18;s21;s21;s21;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s27;s27;s28;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-.5367,-5.6006,0;1.0975,-5.0177,0;-.8744,-4.6539,0;.7598,-4.071,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-5.2008,.0054,0;-4.3311,1.5067,0;.4476,-5.7778,0;-.2279,-3.8842,0;1.9566,-6.6639,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;4.2858,.5024,0;-1.7395,-3.0025,0;2.6938,1.3169,0;-5.2052,1.0106,0;2.463,-5.8016,0;1.4502,-7.5262,0;2.8189,-7.1703,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-.5389,-6.1006,0;-1.0295,-5.6848,0;1.5323,-4.7709,0;1.4157,-5.4034,0;-1.3085,-4.9019,0;-1.1948,-4.2701,0;.7649,-3.571,0;1.2529,-3.9883,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;.274,-6.2467,0;-.0529,-3.4158,0;4.5358,.9354,0;4.5358,.0694,0;-2.1736,-3.2506,0;
Duplicates	CHEMBL5187293
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187293.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187293.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187293.sdf