CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192563 (2534962)

Formula C₂₃H₁₉F₅N₄O₄

MW 510.43

InChIKey WLIAYBFAMJWRAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 4.603

PSA 95.43

MR 113.712

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.17532

PM7_Total_Energy_ev -7332.36147

PM7_Electronic_Energy_ev -57735.10589

PM7_Dipole_Debye 6.00742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 453.41

PM7_COSMO_Volue_cubic_ang 539.97

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 3.0043370712401054

OPENEYE_Name (2~{R},3~{R})-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[4-(trifluoromethoxy)phenyl]isoxazol-5-yl]methoxy]butan-2-ol

SMILES c1cc(ccc1c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)OC(F)(F)F

Canonical_SMILES Fc1ccc(c(c1)F)[C@]([C@H](OCc1onc(c1)c1ccc(cc1)OC(F)(F)F)C)(Cn1cncn1)O

InChI 1/C23H19F5N4O4/c1-14(22(33,11-32-13-29-12-30-32)19-7-4-16(24)8-20(19)25)34-10-18-9-21(31-36-18)15-2-5-17(6-3-15)35-23(26,27)28/h2-9,12-14,33H,10-11H2,1H3

InChI_3D 1S/C23H19F5N4O4/c1-14(22(33,11-32-13-29-12-30-32)19-7-4-16(24)8-20(19)25)34-10-18-9-21(31-36-18)15-2-5-17(6-3-15)35-23(26,27)28/h2-9,12-14,33H,10-11H2,1H3/t14-,22-/m1/s1

AuxInfo 1/0/N:18,1,2,6,4,5,3,7,8,19,20,9,10,21,11,14,13,17,12,15,16,22,23,32,33,34,35,36,24,25,26,27,29,31,30,28/E:(2,3)(5,6)(26,27,28)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3;s4d5;s6d7;s7d12;s8s11;d8;;s17;;s18;s12s20s21;;s9d10;d9;d16;s10s20s25;s17s26;s22;s13s23;s19s21;s14;s15;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s29;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-5.2607,2.6938,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-6.212,3.0024,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;1.5883,-.8097,0;-4.516,3.369,0;2.768,-2.4376,0;-6.426,3.9793,0;-4.7225,4.3527,0;1.0015,0,0;-.3065,.9518,0;-3.4687,.9265,0;-1.2577,1.2604,0;-2.5428,3.78,0;-3.1601,1.8777,0;-2.8514,2.8289,0;4.7896,-3.7513,0;-1.2797,6.0425,0;-2.8234,5.5448,0;1.3133,.9518,0;-2.2342,4.7312,0;.5008,1.5426,0;-1.9002,2.5202,0;3.7949,-3.8546,0;-2.2089,1.5691,0;-7.3785,4.2837,0;-3.9816,5.0243,0;4.6863,-2.7566,0;4.8929,-4.7459,0;5.7842,-3.648,0;2.7859,-.2467,0;.6804,-1.7726,0;-5.1559,2.205,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-6.5824,2.6666,0;-5.7883,5.1428,0;-.2944,-.4041,0;-2.3853,6.8289,0;-.8792,4.7484,0;-3.9443,1.0808,0;-2.9931,.7722,0;-3.623,.4509,0;-1.1034,1.736,0;-1.412,.7848,0;-3.0184,3.9344,0;-2.0672,3.6257,0;-3.6356,2.032,0;-1.5288,2.855,0;

Duplicates CHEMBL5192563

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192563.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192563.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192563.sdf

Formula	C₂₃H₁₉F₅N₄O₄
MW	510.43
InChIKey	WLIAYBFAMJWRAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	4.603
PSA	95.43
MR	113.712
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.17532
PM7_Total_Energy_ev	-7332.36147
PM7_Electronic_Energy_ev	-57735.10589
PM7_Dipole_Debye	6.00742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	453.41
PM7_COSMO_Volue_cubic_ang	539.97
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	3.0043370712401054
OPENEYE_Name	(2~{R},3~{R})-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[4-(trifluoromethoxy)phenyl]isoxazol-5-yl]methoxy]butan-2-ol
SMILES	c1cc(ccc1c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)OC(F)(F)F
Canonical_SMILES	Fc1ccc(c(c1)F)[C@]([C@H](OCc1onc(c1)c1ccc(cc1)OC(F)(F)F)C)(Cn1cncn1)O
InChI	1/C23H19F5N4O4/c1-14(22(33,11-32-13-29-12-30-32)19-7-4-16(24)8-20(19)25)34-10-18-9-21(31-36-18)15-2-5-17(6-3-15)35-23(26,27)28/h2-9,12-14,33H,10-11H2,1H3
InChI_3D	1S/C23H19F5N4O4/c1-14(22(33,11-32-13-29-12-30-32)19-7-4-16(24)8-20(19)25)34-10-18-9-21(31-36-18)15-2-5-17(6-3-15)35-23(26,27)28/h2-9,12-14,33H,10-11H2,1H3/t14-,22-/m1/s1
AuxInfo	1/0/N:18,1,2,6,4,5,3,7,8,19,20,9,10,21,11,14,13,17,12,15,16,22,23,32,33,34,35,36,24,25,26,27,29,31,30,28/E:(2,3)(5,6)(26,27,28)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3;s4d5;s6d7;s7d12;s8s11;d8;;s17;;s18;s12s20s21;;s9d10;d9;d16;s10s20s25;s17s26;s22;s13s23;s19s21;s14;s15;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s29;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-5.2607,2.6938,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-6.212,3.0024,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;1.5883,-.8097,0;-4.516,3.369,0;2.768,-2.4376,0;-6.426,3.9793,0;-4.7225,4.3527,0;1.0015,0,0;-.3065,.9518,0;-3.4687,.9265,0;-1.2577,1.2604,0;-2.5428,3.78,0;-3.1601,1.8777,0;-2.8514,2.8289,0;4.7896,-3.7513,0;-1.2797,6.0425,0;-2.8234,5.5448,0;1.3133,.9518,0;-2.2342,4.7312,0;.5008,1.5426,0;-1.9002,2.5202,0;3.7949,-3.8546,0;-2.2089,1.5691,0;-7.3785,4.2837,0;-3.9816,5.0243,0;4.6863,-2.7566,0;4.8929,-4.7459,0;5.7842,-3.648,0;2.7859,-.2467,0;.6804,-1.7726,0;-5.1559,2.205,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-6.5824,2.6666,0;-5.7883,5.1428,0;-.2944,-.4041,0;-2.3853,6.8289,0;-.8792,4.7484,0;-3.9443,1.0808,0;-2.9931,.7722,0;-3.623,.4509,0;-1.1034,1.736,0;-1.412,.7848,0;-3.0184,3.9344,0;-2.0672,3.6257,0;-3.6356,2.032,0;-1.5288,2.855,0;
Duplicates	CHEMBL5192563
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192563.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192563.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192563.sdf