CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193419 (2535915)

Formula C₂₃H₁₉BrClF₃N₆O₄

MW 615.8

InChIKey MPRHMKQUQKTGTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 61

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 3.37

logP 3.0627

PSA 131.34

MR 130.165

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.34135

PM7_Total_Energy_ev -7262.43611

PM7_Electronic_Energy_ev -62225.28099

PM7_Dipole_Debye 6.50436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 491.3

PM7_COSMO_Volue_cubic_ang 592.83

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.4955

PM7_Electronigativity_ev 5.4955

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.59829861193852

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(2-bromo-5-chloro-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(c(cc1Cl)n2c(nc(n2)C)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)Br

Canonical_SMILES OC[C@H]1O[C@@H](c2nc(nn2c2cc(Cl)ccc2Br)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O

InChI 1/C23H19BrClF3N6O4/c1-9-29-23(34(31-9)16-6-11(25)2-3-12(16)24)22-21(37)19(20(36)17(8-35)38-22)33-7-15(30-32-33)10-4-13(26)18(28)14(27)5-10/h2-7,17,19-22,35-37H,8H2,1H3

InChI_3D 1S/C23H19BrClF3N6O4/c1-9-29-23(34(31-9)16-6-11(25)2-3-12(16)24)22-21(37)19(20(36)17(8-35)38-22)33-7-15(30-32-33)10-4-13(26)18(28)14(27)5-10/h2-7,17,19-22,35-37H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,23,16,7,12,13,9,10,14,8,21,11,18,20,19,17,15,38,37,34,35,36,25,24,26,27,28,29,33,32,31,30/E:(4,5)(13,14)(26,27)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFClBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s3;d4;d9s10;s1d5;s2d8;d6s7;;;s15;;s17s18;s18;s20;s16;s21;s14;d15s16;d16;d24;s6s18s27;s8s15s26;s17s21;s19;s20;s23;s9;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s31;s32;s33;/rC:1.7088,7.9249,0;.7527,8.2352,0;.1259,-2.673,0;-1.2765,-1.6513,0;1.1733,6.2747,0;;-.2823,-1.76,0;.2172,6.5849,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-1.4662,-3.3849,0;1.9143,6.9463,0;.002,7.5667,0;.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;-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;2.8655,6.6376,0;-.9491,7.8754,0;2.0808,8.2591,0;.65,8.7245,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2782,5.7858,0;-.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;-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 CHEMBL5193419

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193419.sdf

Formula	C₂₃H₁₉BrClF₃N₆O₄
MW	615.8
InChIKey	MPRHMKQUQKTGTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	61
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	3.37
logP	3.0627
PSA	131.34
MR	130.165
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.34135
PM7_Total_Energy_ev	-7262.43611
PM7_Electronic_Energy_ev	-62225.28099
PM7_Dipole_Debye	6.50436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	491.3
PM7_COSMO_Volue_cubic_ang	592.83
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.4955
PM7_Electronigativity_ev	5.4955
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.59829861193852
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-(2-bromo-5-chloro-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(c(cc1Cl)n2c(nc(n2)C)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O)Br
Canonical_SMILES	OC[C@H]1O[C@@H](c2nc(nn2c2cc(Cl)ccc2Br)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c(c(c1)F)F)O
InChI	1/C23H19BrClF3N6O4/c1-9-29-23(34(31-9)16-6-11(25)2-3-12(16)24)22-21(37)19(20(36)17(8-35)38-22)33-7-15(30-32-33)10-4-13(26)18(28)14(27)5-10/h2-7,17,19-22,35-37H,8H2,1H3
InChI_3D	1S/C23H19BrClF3N6O4/c1-9-29-23(34(31-9)16-6-11(25)2-3-12(16)24)22-21(37)19(20(36)17(8-35)38-22)33-7-15(30-32-33)10-4-13(26)18(28)14(27)5-10/h2-7,17,19-22,35-37H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,23,16,7,12,13,9,10,14,8,21,11,18,20,19,17,15,38,37,34,35,36,25,24,26,27,28,29,33,32,31,30/E:(4,5)(13,14)(26,27)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFClBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s3;d4;d9s10;s1d5;s2d8;d6s7;;;s15;;s17s18;s18;s20;s16;s21;s14;d15s16;d16;d24;s6s18s27;s8s15s26;s17s21;s19;s20;s23;s9;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s31;s32;s33;/rC:1.7088,7.9249,0;.7527,8.2352,0;.1259,-2.673,0;-1.2765,-1.6513,0;1.1733,6.2747,0;;-.2823,-1.76,0;.2172,6.5849,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-1.4662,-3.3849,0;1.9143,6.9463,0;.002,7.5667,0;.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;-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;2.8655,6.6376,0;-.9491,7.8754,0;2.0808,8.2591,0;.65,8.7245,0;.6231,-2.7252,0;-1.4786,-1.194,0;1.2782,5.7858,0;-.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;-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	CHEMBL5193419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193419.sdf