CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191288_p0 (2533587)

Formula C₂₂H₂₂F₃N₅O₂

MW 445.45

InChIKey WOZZNBVFIYZVML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.861

PSA 75.36

MR 118.512

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.30206

PM7_Total_Energy_ev -5915.8881

PM7_Electronic_Energy_ev -43599.10117

PM7_Dipole_Debye 7.05556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.811

PM7_COSMO_Area_square_ang 448.14

PM7_COSMO_Volue_cubic_ang 498.86

PM7_Electron_Affinity_ev 1.811

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -5.4985

PM7_Electronigativity_ev 5.4985

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 4.09945793220339

OPENEYE_Name (4-propylpiperazin-1-yl)-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)CCC)C(F)(F)F

Canonical_SMILES CCCN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C22H22F3N5O2/c1-2-9-29-10-12-30(13-11-29)21(31)16-5-8-18(26-14-16)20-27-19(28-32-20)15-3-6-17(7-4-15)22(23,24)25/h3-8,14H,2,9-13H2,1H3

InChI_3D 1S/C22H22F3N5O2/c1-2-9-29-10-12-30(13-11-29)21(31)16-5-8-18(26-14-16)20-27-19(28-32-20)15-3-6-17(7-4-15)22(23,24)25/h3-8,14H,2,9-13H2,1H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,21,17,18,15,16,7,8,9,10,11,12,13,14,22,30,31,32,23,24,25,27,26,28,29/E:(3,4)(6,7)(10,11)(12,13)(23,24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;s11;s9;;;s15;s16;;s19;s20;s10;s7d11;s12d13;d12;s14s15s16;s17s18s21;d14;s13s25;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;2.3731,-6.3899,0;2.3745,-5.3899,0;2.376,-4.3899,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;2.3803,-1.3797,0;2.3774,-3.3899,0;3.2485,.119,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;2.8731,-6.3906,0;1.8731,-6.3892,0;2.3723,-6.8899,0;1.8745,-5.3892,0;2.8745,-5.3906,0;1.876,-4.3892,0;2.876,-4.3906,0;

Duplicates CHEMBL5191288_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p0.sdf

Formula	C₂₂H₂₂F₃N₅O₂
MW	445.45
InChIKey	WOZZNBVFIYZVML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.861
PSA	75.36
MR	118.512
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.30206
PM7_Total_Energy_ev	-5915.8881
PM7_Electronic_Energy_ev	-43599.10117
PM7_Dipole_Debye	7.05556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.811
PM7_COSMO_Area_square_ang	448.14
PM7_COSMO_Volue_cubic_ang	498.86
PM7_Electron_Affinity_ev	1.811
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-5.4985
PM7_Electronigativity_ev	5.4985
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	4.09945793220339
OPENEYE_Name	(4-propylpiperazin-1-yl)-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)CCC)C(F)(F)F
Canonical_SMILES	CCCN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C22H22F3N5O2/c1-2-9-29-10-12-30(13-11-29)21(31)16-5-8-18(26-14-16)20-27-19(28-32-20)15-3-6-17(7-4-15)22(23,24)25/h3-8,14H,2,9-13H2,1H3
InChI_3D	1S/C22H22F3N5O2/c1-2-9-29-10-12-30(13-11-29)21(31)16-5-8-18(26-14-16)20-27-19(28-32-20)15-3-6-17(7-4-15)22(23,24)25/h3-8,14H,2,9-13H2,1H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,21,17,18,15,16,7,8,9,10,11,12,13,14,22,30,31,32,23,24,25,27,26,28,29/E:(3,4)(6,7)(10,11)(12,13)(23,24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s8;s11;s9;;;s15;s16;;s19;s20;s10;s7d11;s12d13;d12;s14s15s16;s17s18s21;d14;s13s25;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;2.3731,-6.3899,0;2.3745,-5.3899,0;2.376,-4.3899,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;2.3803,-1.3797,0;2.3774,-3.3899,0;3.2485,.119,0;-2.6464,1.5878,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;-1.3001,.2469,0;1.3012,1.7514,0;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;2.8731,-6.3906,0;1.8731,-6.3892,0;2.3723,-6.8899,0;1.8745,-5.3892,0;2.8745,-5.3906,0;1.876,-4.3892,0;2.876,-4.3906,0;
Duplicates	CHEMBL5191288_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p0.sdf