CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187047 (2528926)

Formula C₂₄H₂₂ClF₃N₆O₄

MW 550.93

InChIKey JJJRZCWJAUIUNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

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 2.87

logP 2.6086

PSA 131.34

MR 127.431

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.00682

PM7_Total_Energy_ev -7203.66324

PM7_Electronic_Energy_ev -62399.50439

PM7_Dipole_Debye 6.4656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 488.17

PM7_COSMO_Volue_cubic_ang 584.29

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.3535

PM7_Electronigativity_ev 5.3535

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.393719626998224

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

SMILES c1cc(cc(c1C)n2c(nc(n2)C)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)Cl

Canonical_SMILES OC[C@H]1O[C@@H](c2nc(nn2c2cc(Cl)ccc2C)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O

InChI 1/C24H22ClF3N6O4/c1-10-3-4-13(25)7-17(10)34-24(29-11(2)31-34)23-22(37)20(21(36)18(9-35)38-23)33-8-16(30-32-33)12-5-14(26)19(28)15(27)6-12/h3-8,18,20-23,35-37H,9H2,1-2H3

InChI_3D 1S/C24H22ClF3N6O4/c1-10-3-4-13(25)7-17(10)34-24(29-11(2)31-34)23-22(37)20(21(36)18(9-35)38-23)33-8-16(30-32-33)12-5-14(26)19(28)15(27)6-12/h3-8,18,20-23,35-37H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,24,8,16,7,13,10,11,14,9,21,12,18,20,19,17,15,38,35,36,37,26,25,27,28,29,30,34,33,32,31/E:(5,6)(14,15)(26,27)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1;s5d8;s3;d4;d10s11;s2d5;d6s7;;;s15;;s17s18;s18;s20;s8;s16;s21;s14;d15s16;d16;d25;s6s18s28;s9s15s27;s17s21;s19;s20;s24;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;s33;s34;/rC:.7454,8.2375,0;1.7029,7.9315,0;.1259,-2.673,0;-1.2765,-1.6513,0;1.1747,6.2789,0;;-.2823,-1.76,0;.0074,7.5627,0;.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;-2.0019,5.246,0;1.1017,4.0503,0;.8046,2.3408,0;.4575,3.2787,0;1.7894,2.1667,0;2.4336,2.9384,0;-.9451,7.8671,0;-2.9957,5.1354,0;3.9504,3.8112,0;1.308,-.9518,0;-1.3281,4.505,0;-1.5074,6.117,0;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;2.0719,8.2689,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2795,5.79,0;-.4756,.1543,0;1.2697,4.5212,0;.3125,2.2523,0;.1348,3.6606,0;1.6186,1.6968,0;2.7552,2.5555,0;-1.0973,7.3909,0;-.7929,8.3434,0;-1.4214,8.0194,0;-3.051,5.6323,0;-2.9404,4.6385,0;-3.4927,5.0801,0;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 CHEMBL5187047

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187047.sdf

Formula	C₂₄H₂₂ClF₃N₆O₄
MW	550.93
InChIKey	JJJRZCWJAUIUNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
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	2.87
logP	2.6086
PSA	131.34
MR	127.431
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.00682
PM7_Total_Energy_ev	-7203.66324
PM7_Electronic_Energy_ev	-62399.50439
PM7_Dipole_Debye	6.4656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	488.17
PM7_COSMO_Volue_cubic_ang	584.29
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.3535
PM7_Electronigativity_ev	5.3535
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.393719626998224
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(5-chloro-2-methyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]tetrahydropyran-3,5-diol
SMILES	c1cc(cc(c1C)n2c(nc(n2)C)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)Cl
Canonical_SMILES	OC[C@H]1O[C@@H](c2nc(nn2c2cc(Cl)ccc2C)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O
InChI	1/C24H22ClF3N6O4/c1-10-3-4-13(25)7-17(10)34-24(29-11(2)31-34)23-22(37)20(21(36)18(9-35)38-23)33-8-16(30-32-33)12-5-14(26)19(28)15(27)6-12/h3-8,18,20-23,35-37H,9H2,1-2H3
InChI_3D	1S/C24H22ClF3N6O4/c1-10-3-4-13(25)7-17(10)34-24(29-11(2)31-34)23-22(37)20(21(36)18(9-35)38-23)33-8-16(30-32-33)12-5-14(26)19(28)15(27)6-12/h3-8,18,20-23,35-37H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,24,8,16,7,13,10,11,14,9,21,12,18,20,19,17,15,38,35,36,37,26,25,27,28,29,30,34,33,32,31/E:(5,6)(14,15)(26,27)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1;s5d8;s3;d4;d10s11;s2d5;d6s7;;;s15;;s17s18;s18;s20;s8;s16;s21;s14;d15s16;d16;d25;s6s18s28;s9s15s27;s17s21;s19;s20;s24;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;s33;s34;/rC:.7454,8.2375,0;1.7029,7.9315,0;.1259,-2.673,0;-1.2765,-1.6513,0;1.1747,6.2789,0;;-.2823,-1.76,0;.0074,7.5627,0;.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;-2.0019,5.246,0;1.1017,4.0503,0;.8046,2.3408,0;.4575,3.2787,0;1.7894,2.1667,0;2.4336,2.9384,0;-.9451,7.8671,0;-2.9957,5.1354,0;3.9504,3.8112,0;1.308,-.9518,0;-1.3281,4.505,0;-1.5074,6.117,0;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;2.0719,8.2689,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2795,5.79,0;-.4756,.1543,0;1.2697,4.5212,0;.3125,2.2523,0;.1348,3.6606,0;1.6186,1.6968,0;2.7552,2.5555,0;-1.0973,7.3909,0;-.7929,8.3434,0;-1.4214,8.0194,0;-3.051,5.6323,0;-2.9404,4.6385,0;-3.4927,5.0801,0;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	CHEMBL5187047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187047.sdf