CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191817 (2534155)

Formula C₂₂H₁₈ClF₃N₆O₄

MW 522.87

InChIKey BKPJTWJTSPYRGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.02

logP 1.9918

PSA 131.34

MR 117.499

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.3135

PM7_Total_Energy_ev -6903.49909

PM7_Electronic_Energy_ev -56804.13589

PM7_Dipole_Debye 7.05511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 454.08

PM7_COSMO_Volue_cubic_ang 542.47

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -5.5125

PM7_Electronigativity_ev 5.5125

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 3.515055668016194

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]tetrahydropyran-3,5-diol

SMILES c1cc(cc(c1)Cl)n2c(ncn2)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O

Canonical_SMILES OC[C@H]1O[C@@H](c2ncnn2c2cccc(c2)Cl)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O

InChI 1/C22H18ClF3N6O4/c23-11-2-1-3-12(6-11)32-22(27-9-28-32)21-20(35)18(19(34)16(8-33)36-21)31-7-15(29-30-31)10-4-13(24)17(26)14(25)5-10/h1-7,9,16,18-21,33-35H,8H2

InChI_3D 1S/C22H18ClF3N6O4/c23-11-2-1-3-12(6-11)32-22(27-9-28-32)21-20(35)18(19(34)16(8-33)36-21)31-7-15(29-30-31)10-4-13(24)17(26)14(25)5-10/h1-7,9,16,18-21,33-35H,8H2/t16-,18+,19+,20-,21-/m1/s1

AuxInfo 1/0/N:1,3,2,4,5,6,7,22,8,9,14,10,11,12,15,21,13,18,20,19,17,16,36,33,34,35,23,24,25,26,27,28,32,31,30,29/E:(4,5)(13,14)(24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;s2d6;s4;d5;d11s12;d3s6;d7s9;;s16;;s17s18;s18;s20;s21;s8d16;d8;s15;d25;s7s18s26;s10s16s24;s17s21;s19;s20;s22;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s22;s30;s31;s32;/rC:.7454,8.2375,0;.0074,7.5627,0;1.7029,7.9315,0;.1259,-2.673,0;-1.2765,-1.6513,0;1.1747,6.2789,0;;-2.0019,5.246,0;-.2823,-1.76,0;.2172,6.5849,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-1.4662,-3.3849,0;1.9224,6.9506,0;.3065,-.9518,0;-.4177,4.9185,0;1.1017,4.0503,0;.8046,2.3408,0;.4575,3.2787,0;1.7894,2.1667,0;2.4336,2.9384,0;3.9504,3.8112,0;-1.3281,4.505,0;-1.5074,6.117,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.5237,5.9133,0;2.093,3.8841,0;-1.0541,2.397,0;3.3063,1.2941,0;4.8171,4.31,0;-.0578,-4.3983,0;-2.8624,-2.355,0;-2.055,-4.1932,0;2.8749,6.6462,0;.6384,8.7259,0;-.4688,7.7149,0;2.0719,8.2689,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2796,5.79,0;-.4756,.1543,0;-2.4988,5.1907,0;1.2697,4.5212,0;.3125,2.2523,0;.1348,3.6606,0;1.6186,1.6968,0;2.7552,2.5555,0;3.701,4.2446,0;4.1998,3.3778,0;-1.4882,2.645,0;3.307,.7941,0;4.8179,4.81,0;

Duplicates CHEMBL5191817

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191817.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191817.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191817.sdf

Formula	C₂₂H₁₈ClF₃N₆O₄
MW	522.87
InChIKey	BKPJTWJTSPYRGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.02
logP	1.9918
PSA	131.34
MR	117.499
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.3135
PM7_Total_Energy_ev	-6903.49909
PM7_Electronic_Energy_ev	-56804.13589
PM7_Dipole_Debye	7.05511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	454.08
PM7_COSMO_Volue_cubic_ang	542.47
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-5.5125
PM7_Electronigativity_ev	5.5125
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	3.515055668016194
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]tetrahydropyran-3,5-diol
SMILES	c1cc(cc(c1)Cl)n2c(ncn2)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
Canonical_SMILES	OC[C@H]1O[C@@H](c2ncnn2c2cccc(c2)Cl)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O
InChI	1/C22H18ClF3N6O4/c23-11-2-1-3-12(6-11)32-22(27-9-28-32)21-20(35)18(19(34)16(8-33)36-21)31-7-15(29-30-31)10-4-13(24)17(26)14(25)5-10/h1-7,9,16,18-21,33-35H,8H2
InChI_3D	1S/C22H18ClF3N6O4/c23-11-2-1-3-12(6-11)32-22(27-9-28-32)21-20(35)18(19(34)16(8-33)36-21)31-7-15(29-30-31)10-4-13(24)17(26)14(25)5-10/h1-7,9,16,18-21,33-35H,8H2/t16-,18+,19+,20-,21-/m1/s1
AuxInfo	1/0/N:1,3,2,4,5,6,7,22,8,9,14,10,11,12,15,21,13,18,20,19,17,16,36,33,34,35,23,24,25,26,27,28,32,31,30,29/E:(4,5)(13,14)(24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4s5;s2d6;s4;d5;d11s12;d3s6;d7s9;;s16;;s17s18;s18;s20;s21;s8d16;d8;s15;d25;s7s18s26;s10s16s24;s17s21;s19;s20;s22;s11;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s22;s30;s31;s32;/rC:.7454,8.2375,0;.0074,7.5627,0;1.7029,7.9315,0;.1259,-2.673,0;-1.2765,-1.6513,0;1.1747,6.2789,0;;-2.0019,5.246,0;-.2823,-1.76,0;.2172,6.5849,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-1.4662,-3.3849,0;1.9224,6.9506,0;.3065,-.9518,0;-.4177,4.9185,0;1.1017,4.0503,0;.8046,2.3408,0;.4575,3.2787,0;1.7894,2.1667,0;2.4336,2.9384,0;3.9504,3.8112,0;-1.3281,4.505,0;-1.5074,6.117,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.5237,5.9133,0;2.093,3.8841,0;-1.0541,2.397,0;3.3063,1.2941,0;4.8171,4.31,0;-.0578,-4.3983,0;-2.8624,-2.355,0;-2.055,-4.1932,0;2.8749,6.6462,0;.6384,8.7259,0;-.4688,7.7149,0;2.0719,8.2689,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2796,5.79,0;-.4756,.1543,0;-2.4988,5.1907,0;1.2697,4.5212,0;.3125,2.2523,0;.1348,3.6606,0;1.6186,1.6968,0;2.7552,2.5555,0;3.701,4.2446,0;4.1998,3.3778,0;-1.4882,2.645,0;3.307,.7941,0;4.8179,4.81,0;
Duplicates	CHEMBL5191817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191817.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191817.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191817.sdf