CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186112 (2527942)

Formula C₂₈H₂₃ClF₄N₆O₄

MW 618.98

InChIKey MNCXEEAEYSCLPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 71

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 4.26

logP 4.194

PSA 131.34

MR 145.057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.97676

PM7_Total_Energy_ev -8174.40596

PM7_Electronic_Energy_ev -74624.05492

PM7_Dipole_Debye 4.26098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 531.14

PM7_COSMO_Volue_cubic_ang 649.7

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.626783635988444

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

SMILES c1ccc2c(c1)cc(cc2F)c3cn(nn3)C4C(C(OC(C4O)CO)c5nc(nn5c6cc(ccc6C(F)(F)F)Cl)C)O

Canonical_SMILES OC[C@H]1O[C@@H](c2nc(nn2c2cc(Cl)ccc2C(F)(F)F)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c2c(c1)cccc2)O

InChI 1/C28H23ClF4N6O4/c1-13-34-27(39(36-13)21-10-16(29)6-7-18(21)28(31,32)33)26-25(42)23(24(41)22(12-40)43-26)38-11-20(35-37-38)15-8-14-4-2-3-5-17(14)19(30)9-15/h2-11,22-26,40-42H,12H2,1H3

InChI_3D 1S/C28H23ClF4N6O4/c1-13-34-27(39(36-13)21-10-16(29)6-7-18(21)28(31,32)33)26-25(42)23(24(41)22(12-40)43-26)38-11-20(35-37-38)15-8-14-4-2-3-5-17(14)19(30)9-15/h2-11,22-26,40-42H,12H2,1H3/t22-,23+,24+,25-,26-/m1/s1

AuxInfo 1/0/N:26,1,2,3,4,6,5,7,8,9,10,27,20,11,13,17,12,14,16,18,15,25,22,24,23,21,19,28,43,39,40,41,42,30,29,31,32,33,34,38,37,36,35/E:(31,32,33)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s7;d4s11;d7s8;s5;s9d14;d8s12;s6d9;d10s13;;;s19;;s21s22;s22;s24;s20;s25;s14;s18;d19s20;d20;d29;s10s22s32;s15s19s31;s21s25;s23;s24;s27;s16;s28;s28;s28;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s36;s37;s38;/rC:-3.4569,-3.1698,0;-3.0493,-4.0892,0;-2.8693,-2.3539,0;-2.0541,-4.1926,0;.7454,8.2375,0;1.7029,7.9315,0;-1.2843,-1.6524,0;.1264,-2.6789,0;1.1747,6.2789,0;;-1.87,-2.4663,0;-1.4612,-3.3852,0;-.2823,-1.76,0;.0074,7.5627,0;.2172,6.5849,0;-.4667,-3.49,0;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;-2.9957,5.1354,0;3.9504,3.8112,0;-1.6595,8.0955,0;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;-.0615,-4.4043,0;-1.9639,7.1429,0;-1.355,9.048,0;-2.612,8.3999,0;2.8749,6.6462,0;-3.9542,-3.1182,0;-3.3432,-4.4937,0;-3.0719,-1.8968,0;-1.8516,-4.6497,0;.6384,8.7259,0;2.0719,8.2689,0;-1.4881,-1.1958,0;.6236,-2.732,0;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;-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 CHEMBL5186112

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186112.sdf

Formula	C₂₈H₂₃ClF₄N₆O₄
MW	618.98
InChIKey	MNCXEEAEYSCLPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	71
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	4.26
logP	4.194
PSA	131.34
MR	145.057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.97676
PM7_Total_Energy_ev	-8174.40596
PM7_Electronic_Energy_ev	-74624.05492
PM7_Dipole_Debye	4.26098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	531.14
PM7_COSMO_Volue_cubic_ang	649.7
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.626783635988444
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-fluoro-2-naphthyl)triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,5-diol
SMILES	c1ccc2c(c1)cc(cc2F)c3cn(nn3)C4C(C(OC(C4O)CO)c5nc(nn5c6cc(ccc6C(F)(F)F)Cl)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](c2nc(nn2c2cc(Cl)ccc2C(F)(F)F)C)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cc(F)c2c(c1)cccc2)O
InChI	1/C28H23ClF4N6O4/c1-13-34-27(39(36-13)21-10-16(29)6-7-18(21)28(31,32)33)26-25(42)23(24(41)22(12-40)43-26)38-11-20(35-37-38)15-8-14-4-2-3-5-17(14)19(30)9-15/h2-11,22-26,40-42H,12H2,1H3
InChI_3D	1S/C28H23ClF4N6O4/c1-13-34-27(39(36-13)21-10-16(29)6-7-18(21)28(31,32)33)26-25(42)23(24(41)22(12-40)43-26)38-11-20(35-37-38)15-8-14-4-2-3-5-17(14)19(30)9-15/h2-11,22-26,40-42H,12H2,1H3/t22-,23+,24+,25-,26-/m1/s1
AuxInfo	1/0/N:26,1,2,3,4,6,5,7,8,9,10,27,20,11,13,17,12,14,16,18,15,25,22,24,23,21,19,28,43,39,40,41,42,30,29,31,32,33,34,38,37,36,35/E:(31,32,33)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFFFClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s7;d4s11;d7s8;s5;s9d14;d8s12;s6d9;d10s13;;;s19;;s21s22;s22;s24;s20;s25;s14;s18;d19s20;d20;d29;s10s22s32;s15s19s31;s21s25;s23;s24;s27;s16;s28;s28;s28;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s36;s37;s38;/rC:-3.4569,-3.1698,0;-3.0493,-4.0892,0;-2.8693,-2.3539,0;-2.0541,-4.1926,0;.7454,8.2375,0;1.7029,7.9315,0;-1.2843,-1.6524,0;.1264,-2.6789,0;1.1747,6.2789,0;;-1.87,-2.4663,0;-1.4612,-3.3852,0;-.2823,-1.76,0;.0074,7.5627,0;.2172,6.5849,0;-.4667,-3.49,0;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;-2.9957,5.1354,0;3.9504,3.8112,0;-1.6595,8.0955,0;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;-.0615,-4.4043,0;-1.9639,7.1429,0;-1.355,9.048,0;-2.612,8.3999,0;2.8749,6.6462,0;-3.9542,-3.1182,0;-3.3432,-4.4937,0;-3.0719,-1.8968,0;-1.8516,-4.6497,0;.6384,8.7259,0;2.0719,8.2689,0;-1.4881,-1.1958,0;.6236,-2.732,0;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;-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	CHEMBL5186112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186112.sdf