CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194079 (2536649)

Formula C₂₃H₁₉F₂N₅O₃

MW 451.43

InChIKey PBVIFTMOMILRDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.57608

PSA 109.99

MR 111.744

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.53017

PM7_Total_Energy_ev -5825.13813

PM7_Electronic_Energy_ev -46852.58125

PM7_Dipole_Debye 7.65503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 438.28

PM7_COSMO_Volue_cubic_ang 516.94

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -5.687

PM7_Electronigativity_ev 5.687

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 3.702148466117216

OPENEYE_Name 4-[5-[[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]isoxazol-3-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O

Canonical_SMILES N#Cc1ccc(cc1)c1noc(c1)CO[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C

InChI 1/C23H19F2N5O3/c1-15(32-11-19-9-22(29-33-19)17-4-2-16(10-26)3-5-17)23(31,12-30-14-27-13-28-30)20-7-6-18(24)8-21(20)25/h2-9,13-15,31H,11-12H2,1H3

InChI_3D 1S/C23H19F2N5O3/c1-15(32-11-19-9-22(29-33-19)17-4-2-16(10-26)3-5-17)23(31,12-30-14-27-13-28-30)20-7-6-18(24)8-21(20)25/h2-9,13-15,31H,11-12H2,1H3/t15-,23-/m1/s1

AuxInfo 1/0/N:19,2,3,4,5,7,6,8,9,1,20,21,10,11,22,12,13,15,18,14,16,17,23,32,33,24,25,26,27,28,30,31,29/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;s1s2d3;s4d5;s6;s7d8;s8d14;s9s13;d9;;s18;;s19;s14s21s22;t1;s10d11;d10;d17;s11s21s26;s18s27;s23;s20s22;s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s30;/rC:3.3548,-3.2473,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-5.2607,2.6938,0;-6.212,3.0024,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;2.768,-2.4376,0;1.5883,-.8097,0;-4.516,3.369,0;-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;3.9416,-4.057,0;-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;-7.3785,4.2837,0;-3.9816,5.0243,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-5.1559,2.205,0;-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 CHEMBL5194079

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194079.sdf

Formula	C₂₃H₁₉F₂N₅O₃
MW	451.43
InChIKey	PBVIFTMOMILRDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.57608
PSA	109.99
MR	111.744
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.53017
PM7_Total_Energy_ev	-5825.13813
PM7_Electronic_Energy_ev	-46852.58125
PM7_Dipole_Debye	7.65503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	438.28
PM7_COSMO_Volue_cubic_ang	516.94
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-5.687
PM7_Electronigativity_ev	5.687
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	3.702148466117216
OPENEYE_Name	4-[5-[[(1~{R},2~{R})-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]isoxazol-3-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2cc(on2)COC(C)C(c3ccc(cc3F)F)(Cn4cncn4)O
Canonical_SMILES	N#Cc1ccc(cc1)c1noc(c1)CO[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
InChI	1/C23H19F2N5O3/c1-15(32-11-19-9-22(29-33-19)17-4-2-16(10-26)3-5-17)23(31,12-30-14-27-13-28-30)20-7-6-18(24)8-21(20)25/h2-9,13-15,31H,11-12H2,1H3
InChI_3D	1S/C23H19F2N5O3/c1-15(32-11-19-9-22(29-33-19)17-4-2-16(10-26)3-5-17)23(31,12-30-14-27-13-28-30)20-7-6-18(24)8-21(20)25/h2-9,13-15,31H,11-12H2,1H3/t15-,23-/m1/s1
AuxInfo	1/0/N:19,2,3,4,5,7,6,8,9,1,20,21,10,11,22,12,13,15,18,14,16,17,23,32,33,24,25,26,27,28,30,31,29/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;s1s2d3;s4d5;s6;s7d8;s8d14;s9s13;d9;;s18;;s19;s14s21s22;t1;s10d11;d10;d17;s11s21s26;s18s27;s23;s20s22;s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s22;s30;/rC:3.3548,-3.2473,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;-5.2607,2.6938,0;-6.212,3.0024,0;-5.6813,4.6544,0;;-2.2319,6.3531,0;-1.2835,5.0426,0;2.768,-2.4376,0;1.5883,-.8097,0;-4.516,3.369,0;-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;3.9416,-4.057,0;-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;-7.3785,4.2837,0;-3.9816,5.0243,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-5.1559,2.205,0;-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	CHEMBL5194079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194079.sdf