CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191288_p7 (2533588)

Formula C₂₂H₂₃F₃N₅O₂

MW 446.46

InChIKey WOZZNBVFIYZVML-SETSWMFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.0752

PSA 76.56

MR 119.474

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.38926

PM7_Total_Energy_ev -5922.88534

PM7_Electronic_Energy_ev -44136.52563

PM7_Dipole_Debye 38.34617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.73

PM7_LUMO_Energy_ev -4.202

PM7_COSMO_Area_square_ang 448.81

PM7_COSMO_Volue_cubic_ang 505.21

PM7_Electron_Affinity_ev 4.202

PM7_Ionization_Energy_ev 11.73

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -7.966

PM7_Electronigativity_ev 7.966

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 8.429484059511159

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

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)CCC)C(F)(F)F

Canonical_SMILES CCC[NH+]1CCN(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/p+1/fC22H23F3N5O2/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;6.2718,4.6461,0;5.9302,3.7062,0;5.5886,2.7664,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-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;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;5.8018,4.8169,0;6.7417,4.4753,0;6.4425,5.116,0;6.4001,3.5354,0;5.4603,3.877,0;6.0585,2.5956,0;5.1187,2.9372,0;5.483,1.0331,0;

Duplicates CHEMBL5191288_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p7.sdf

Formula	C₂₂H₂₃F₃N₅O₂
MW	446.46
InChIKey	WOZZNBVFIYZVML-SETSWMFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.0752
PSA	76.56
MR	119.474
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.38926
PM7_Total_Energy_ev	-5922.88534
PM7_Electronic_Energy_ev	-44136.52563
PM7_Dipole_Debye	38.34617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.73
PM7_LUMO_Energy_ev	-4.202
PM7_COSMO_Area_square_ang	448.81
PM7_COSMO_Volue_cubic_ang	505.21
PM7_Electron_Affinity_ev	4.202
PM7_Ionization_Energy_ev	11.73
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-7.966
PM7_Electronigativity_ev	7.966
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	8.429484059511159
OPENEYE_Name	(4-propylpiperazin-4-ium-1-yl)-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)CCC)C(F)(F)F
Canonical_SMILES	CCC[NH+]1CCN(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/p+1/fC22H23F3N5O2/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;6.2718,4.6461,0;5.9302,3.7062,0;5.5886,2.7664,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-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;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;5.8018,4.8169,0;6.7417,4.4753,0;6.4425,5.116,0;6.4001,3.5354,0;5.4603,3.877,0;6.0585,2.5956,0;5.1187,2.9372,0;5.483,1.0331,0;
Duplicates	CHEMBL5191288_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191288_p7.sdf