CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192218 (2534588)

Formula C₂₁H₁₈F₃N₇O₂

MW 457.42

InChIKey YBJOVTSOEGPSDI-SWUIVHNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

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 2.44

logP 4.5802

PSA 115.22

MR 117.507

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.49181

PM7_Total_Energy_ev -6111.64864

PM7_Electronic_Energy_ev -47884.29629

PM7_Dipole_Debye 5.90187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 429.26

PM7_COSMO_Volue_cubic_ang 488.95

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.0863424748951314

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

SMILES c1cc(cc(c1)Nc2nc(nc(n2)N3CCOCC3)c4ccc5c(c4)nc(o5)N)C(F)(F)F

Canonical_SMILES Nc1nc2c(o1)ccc(c2)c1nc(Nc2cccc(c2)C(F)(F)F)nc(n1)N1CCOCC1

InChI 1/C21H18F3N7O2/c22-21(23,24)13-2-1-3-14(11-13)26-19-28-17(29-20(30-19)31-6-8-32-9-7-31)12-4-5-16-15(10-12)27-18(25)33-16/h1-5,10-11H,6-9H2,(H2,25,27)(H,26,28,29,30)/f/h26H,25H2

InChI_3D 1S/C21H18F3N7O2/c22-21(23,24)13-2-1-3-14(11-13)26-19-28-17(29-20(30-19)31-6-8-32-9-7-31)12-4-5-16-15(10-12)27-18(25)33-16/h1-5,10-11H,6-9H2,(H2,25,27)(H,26,28,29,30)

AuxInfo 1/1/N:1,3,4,2,5,17,18,19,20,6,7,8,9,11,10,12,13,16,15,14,21,31,32,33,27,28,22,24,23,25,26,30,29/E:(6,7)(8,9)(22,23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;s6;d4s7;s5d10;s8;;;;;;s17;s18;s9;s10d16;d13s14;s13d15;d14s15;s14s17s18;s16;s11s15;s12s16;s19s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;s28;/rC:-4.3517,-3.496,0;0,1.0058,0;-4.3533,-4.4961,0;-3.479,-2.9973,0;.868,1.5138,0;.868,-.4978,0;-2.6182,-4.5037,0;;-3.4909,-5.0024,0;1.736,-.0012,0;-2.6078,-3.4986,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-5.2008,.0054,0;-4.3311,1.5067,0;-3.4968,-6.0024,0;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;-2.4969,-6.0083,0;-4.4968,-5.9965,0;-3.5027,-7.0024,0;-4.784,-3.2447,0;-.4337,1.2545,0;-4.7874,-4.7441,0;-3.4782,-2.4973,0;.868,2.0138,0;.8677,-.9978,0;-2.187,-4.7569,0;-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;4.5358,.9354,0;4.5358,.0694,0;-1.3076,-3.2544,0;

Duplicates CHEMBL5192218

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192218.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192218.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192218.sdf

Formula	C₂₁H₁₈F₃N₇O₂
MW	457.42
InChIKey	YBJOVTSOEGPSDI-SWUIVHNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
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	2.44
logP	4.5802
PSA	115.22
MR	117.507
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.49181
PM7_Total_Energy_ev	-6111.64864
PM7_Electronic_Energy_ev	-47884.29629
PM7_Dipole_Debye	5.90187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	429.26
PM7_COSMO_Volue_cubic_ang	488.95
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.0863424748951314
OPENEYE_Name	5-[4-morpholino-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-amine
SMILES	c1cc(cc(c1)Nc2nc(nc(n2)N3CCOCC3)c4ccc5c(c4)nc(o5)N)C(F)(F)F
Canonical_SMILES	Nc1nc2c(o1)ccc(c2)c1nc(Nc2cccc(c2)C(F)(F)F)nc(n1)N1CCOCC1
InChI	1/C21H18F3N7O2/c22-21(23,24)13-2-1-3-14(11-13)26-19-28-17(29-20(30-19)31-6-8-32-9-7-31)12-4-5-16-15(10-12)27-18(25)33-16/h1-5,10-11H,6-9H2,(H2,25,27)(H,26,28,29,30)/f/h26H,25H2
InChI_3D	1S/C21H18F3N7O2/c22-21(23,24)13-2-1-3-14(11-13)26-19-28-17(29-20(30-19)31-6-8-32-9-7-31)12-4-5-16-15(10-12)27-18(25)33-16/h1-5,10-11H,6-9H2,(H2,25,27)(H,26,28,29,30)
AuxInfo	1/1/N:1,3,4,2,5,17,18,19,20,6,7,8,9,11,10,12,13,16,15,14,21,31,32,33,27,28,22,24,23,25,26,30,29/E:(6,7)(8,9)(22,23,24)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;s6;d4s7;s5d10;s8;;;;;;s17;s18;s9;s10d16;d13s14;s13d15;d14s15;s14s17s18;s16;s11s15;s12s16;s19s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s27;s27;s28;/rC:-4.3517,-3.496,0;0,1.0058,0;-4.3533,-4.4961,0;-3.479,-2.9973,0;.868,1.5138,0;.868,-.4978,0;-2.6182,-4.5037,0;;-3.4909,-5.0024,0;1.736,-.0012,0;-2.6078,-3.4986,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-5.2008,.0054,0;-4.3311,1.5067,0;-3.4968,-6.0024,0;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;-2.4969,-6.0083,0;-4.4968,-5.9965,0;-3.5027,-7.0024,0;-4.784,-3.2447,0;-.4337,1.2545,0;-4.7874,-4.7441,0;-3.4782,-2.4973,0;.868,2.0138,0;.8677,-.9978,0;-2.187,-4.7569,0;-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;4.5358,.9354,0;4.5358,.0694,0;-1.3076,-3.2544,0;
Duplicates	CHEMBL5192218
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192218.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192218.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192218.sdf