CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192063 (2534426)

Formula C₂₀H₁₆F₃N₅O₃

MW 431.38

InChIKey XHYLXFXKSYLIKT-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 4.8801

PSA 105.07

MR 107.972

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.48145

PM7_Total_Energy_ev -5885.76375

PM7_Electronic_Energy_ev -46581.30285

PM7_Dipole_Debye 7.77967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 385.14

PM7_COSMO_Volue_cubic_ang 464.83

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.905969771031644

OPENEYE_Name 5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1Nc3c(cnc(n3)Nc4ccc(c(c4)C(F)(F)F)OC)C)[nH]c(=O)o2

Canonical_SMILES COc1ccc(cc1C(F)(F)F)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C

InChI 1/C20H16F3N5O3/c1-10-9-24-18(26-11-3-5-15(30-2)13(7-11)20(21,22)23)28-17(10)25-12-4-6-16-14(8-12)27-19(29)31-16/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)/f/h25-27H

InChI_3D 1S/C20H16F3N5O3/c1-10-9-24-18(26-11-3-5-15(30-2)13(7-11)20(21,22)23)28-17(10)25-12-4-6-16-14(8-12)27-19(29)31-16/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)

AuxInfo 1/1/N:18,19,2,1,4,3,5,6,7,9,11,12,8,10,14,13,15,16,17,20,29,30,31,21,24,25,23,22,26,28,27/E:(21,22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;d7;s6;s2d5;s1d6;s3d10;s4d8;s9;;;s9;;s8;s7d16;d15s16;s10s17;s12s15;s11s16;d17;s13s17;s14s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:0,1.0058,0;1.7479,-4.9927,0;.868,1.5138,0;1.7522,-5.9979,0;.0129,-5.0002,0;.868,-.4978,0;-1.7291,-3.0052,0;.0173,-6.0054,0;-1.7305,-2.0001,0;1.736,-.0012,0;.8782,-4.4989,0;;1.736,1.0058,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;1.7595,-8.0055,0;-.8481,-6.5066,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.6938,1.3169,0;.8913,-7.5093,0;-.3469,-7.3719,0;-1.3493,-5.6412,0;-1.7134,-7.0078,0;-.4337,1.2545,0;2.1794,-4.7402,0;.868,2.0138,0;2.1871,-6.2447,0;-.4208,-4.7514,0;.8677,-.9978,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;2.0076,-7.5714,0;1.5114,-8.4396,0;2.1936,-8.2537,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5192063

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192063.sdf

Formula	C₂₀H₁₆F₃N₅O₃
MW	431.38
InChIKey	XHYLXFXKSYLIKT-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	4.8801
PSA	105.07
MR	107.972
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.48145
PM7_Total_Energy_ev	-5885.76375
PM7_Electronic_Energy_ev	-46581.30285
PM7_Dipole_Debye	7.77967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	385.14
PM7_COSMO_Volue_cubic_ang	464.83
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.905969771031644
OPENEYE_Name	5-[[2-[4-methoxy-3-(trifluoromethyl)anilino]-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1Nc3c(cnc(n3)Nc4ccc(c(c4)C(F)(F)F)OC)C)[nH]c(=O)o2
Canonical_SMILES	COc1ccc(cc1C(F)(F)F)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C
InChI	1/C20H16F3N5O3/c1-10-9-24-18(26-11-3-5-15(30-2)13(7-11)20(21,22)23)28-17(10)25-12-4-6-16-14(8-12)27-19(29)31-16/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)/f/h25-27H
InChI_3D	1S/C20H16F3N5O3/c1-10-9-24-18(26-11-3-5-15(30-2)13(7-11)20(21,22)23)28-17(10)25-12-4-6-16-14(8-12)27-19(29)31-16/h3-9H,1-2H3,(H,27,29)(H2,24,25,26,28)
AuxInfo	1/1/N:18,19,2,1,4,3,5,6,7,9,11,12,8,10,14,13,15,16,17,20,29,30,31,21,24,25,23,22,26,28,27/E:(21,22,23)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;d7;s6;s2d5;s1d6;s3d10;s4d8;s9;;;s9;;s8;s7d16;d15s16;s10s17;s12s15;s11s16;d17;s13s17;s14s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:0,1.0058,0;1.7479,-4.9927,0;.868,1.5138,0;1.7522,-5.9979,0;.0129,-5.0002,0;.868,-.4978,0;-1.7291,-3.0052,0;.0173,-6.0054,0;-1.7305,-2.0001,0;1.736,-.0012,0;.8782,-4.4989,0;;1.736,1.0058,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;1.7595,-8.0055,0;-.8481,-6.5066,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.6938,1.3169,0;.8913,-7.5093,0;-.3469,-7.3719,0;-1.3493,-5.6412,0;-1.7134,-7.0078,0;-.4337,1.2545,0;2.1794,-4.7402,0;.868,2.0138,0;2.1871,-6.2447,0;-.4208,-4.7514,0;.8677,-.9978,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;2.0076,-7.5714,0;1.5114,-8.4396,0;2.1936,-8.2537,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5192063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192063.sdf