CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190667 (2532915)

Formula C₂₂H₁₉F₃N₄O₃

MW 444.42

InChIKey ZKUBOYWQDQXXII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.8435

PSA 86.2

MR 106.987

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.71138

PM7_Total_Energy_ev -5982.38082

PM7_Electronic_Energy_ev -46501.65616

PM7_Dipole_Debye 4.98282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 421.16

PM7_COSMO_Volue_cubic_ang 497.25

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 3.2405693515474434

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

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

Canonical_SMILES Fc1ccc(cc1)c1noc(c1)CO[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C

InChI 1/C22H19F3N4O3/c1-14(31-10-18-9-21(28-32-18)15-2-4-16(23)5-3-15)22(30,11-29-13-26-12-27-29)19-7-6-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3

InChI_3D 1S/C22H19F3N4O3/c1-14(31-10-18-9-21(28-32-18)15-2-4-16(23)5-3-15)22(30,11-29-13-26-12-27-29)19-7-6-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3/t14-,22-/m1/s1

AuxInfo 1/0/N:18,1,2,4,5,6,3,7,8,19,20,9,10,21,11,13,14,17,12,15,16,22,30,31,32,23,24,25,26,28,29,27/E:(2,3)(4,5)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3;s4d5;s6d7;s7d12;s8s11;d8;;s17;;s18;s12s20s21;s9d10;d9;d16;s10s20s24;s17s25;s22;s19s21;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s28;/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;-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;-2.2089,1.5691,0;3.3548,-3.2473,0;-7.3785,4.2837,0;-3.9816,5.0243,0;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 CHEMBL5190667

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190667.sdf

Formula	C₂₂H₁₉F₃N₄O₃
MW	444.42
InChIKey	ZKUBOYWQDQXXII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.8435
PSA	86.2
MR	106.987
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.71138
PM7_Total_Energy_ev	-5982.38082
PM7_Electronic_Energy_ev	-46501.65616
PM7_Dipole_Debye	4.98282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	421.16
PM7_COSMO_Volue_cubic_ang	497.25
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	3.2405693515474434
OPENEYE_Name	(2~{R},3~{R})-2-(2,4-difluorophenyl)-3-[[3-(4-fluorophenyl)isoxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES	c1cc(ccc1c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(c1)CO[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
InChI	1/C22H19F3N4O3/c1-14(31-10-18-9-21(28-32-18)15-2-4-16(23)5-3-15)22(30,11-29-13-26-12-27-29)19-7-6-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3
InChI_3D	1S/C22H19F3N4O3/c1-14(31-10-18-9-21(28-32-18)15-2-4-16(23)5-3-15)22(30,11-29-13-26-12-27-29)19-7-6-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3/t14-,22-/m1/s1
AuxInfo	1/0/N:18,1,2,4,5,6,3,7,8,19,20,9,10,21,11,13,14,17,12,15,16,22,30,31,32,23,24,25,26,28,29,27/E:(2,3)(4,5)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s1d2;s3;s4d5;s6d7;s7d12;s8s11;d8;;s17;;s18;s12s20s21;s9d10;d9;d16;s10s20s24;s17s25;s22;s19s21;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s28;/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;-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;-2.2089,1.5691,0;3.3548,-3.2473,0;-7.3785,4.2837,0;-3.9816,5.0243,0;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	CHEMBL5190667
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190667.sdf