CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197249 (2540111)

Formula C₂₂H₂₁F₃N₄O₃

MW 446.43

InChIKey XZTJFPFYDMYICU-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.6096

PSA 97.12

MR 108.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.4957

PM7_Total_Energy_ev -6012.2841

PM7_Electronic_Energy_ev -48257.25409

PM7_Dipole_Debye 3.61355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 403.06

PM7_COSMO_Volue_cubic_ang 513.72

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.593

PM7_Electronigativity_ev 5.593

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 4.088035676947204

OPENEYE_Name ~{N}-[3-(benzylamino)-2,2-dimethyl-3-oxo-propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

SMILES c1ccc(cc1)CNC(=O)C(C)(C)CNC(=O)c2ccc(cc2)c3nc(on3)C(F)(F)F

Canonical_SMILES O=C(C(CNC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F)(C)C)NCc1ccccc1

InChI 1/C22H21F3N4O3/c1-21(2,19(31)26-12-14-6-4-3-5-7-14)13-27-18(30)16-10-8-15(9-11-16)17-28-20(32-29-17)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,31)(H,27,30)/f/h26-27H

InChI_3D 1S/C22H21F3N4O3/c1-21(2,19(31)26-12-14-6-4-3-5-7-14)13-27-18(30)16-10-8-15(9-11-16)17-28-20(32-29-17)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,31)(H,27,30)

AuxInfo 1/1/N:17,18,1,2,3,8,9,4,5,6,7,19,20,12,10,11,13,15,16,14,22,21,30,31,32,26,25,23,24,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(23,24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;;;s12;;s14;s16s17s18s20;s13d14;d13;s15s20;s16s19;d15;d16;s14s24;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:8.4564,-8.7172,0;7.462,-8.8234,0;8.8669,-7.8053,0;1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;6.8722,-8.0094,0;8.277,-6.9913,0;.5868,-.8097,0;1.7665,-2.4376,0;7.2767,-7.0893,0;;-1.308,.9518,0;2.3533,-3.2473,0;5.1084,-5.5732,0;3.7119,-5.3503,0;5.3313,-4.1766,0;6.6899,-6.2796,0;3.9348,-3.9537,0;-2.2592,1.2604,0;4.5216,-4.7634,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;6.1031,-5.4698,0;1.9455,-4.1604,0;4.7006,-6.4862,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;8.7498,-9.122,0;7.2588,-9.2802,0;9.3643,-7.7543,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;6.375,-8.0626,0;8.4823,-6.5354,0;4.0053,-5.7551,0;3.4185,-4.9454,0;3.307,-5.6437,0;5.0379,-3.7718,0;5.6247,-4.5815,0;5.7362,-3.8832,0;6.285,-6.573,0;7.0947,-5.9862,0;3.5299,-4.2471,0;4.3397,-3.6603,0;3.5519,-2.6875,0;6.307,-5.0133,0;

Duplicates CHEMBL5197249

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197249.sdf

Formula	C₂₂H₂₁F₃N₄O₃
MW	446.43
InChIKey	XZTJFPFYDMYICU-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.6096
PSA	97.12
MR	108.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.4957
PM7_Total_Energy_ev	-6012.2841
PM7_Electronic_Energy_ev	-48257.25409
PM7_Dipole_Debye	3.61355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	403.06
PM7_COSMO_Volue_cubic_ang	513.72
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.593
PM7_Electronigativity_ev	5.593
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	4.088035676947204
OPENEYE_Name	~{N}-[3-(benzylamino)-2,2-dimethyl-3-oxo-propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILES	c1ccc(cc1)CNC(=O)C(C)(C)CNC(=O)c2ccc(cc2)c3nc(on3)C(F)(F)F
Canonical_SMILES	O=C(C(CNC(=O)c1ccc(cc1)c1noc(n1)C(F)(F)F)(C)C)NCc1ccccc1
InChI	1/C22H21F3N4O3/c1-21(2,19(31)26-12-14-6-4-3-5-7-14)13-27-18(30)16-10-8-15(9-11-16)17-28-20(32-29-17)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,31)(H,27,30)/f/h26-27H
InChI_3D	1S/C22H21F3N4O3/c1-21(2,19(31)26-12-14-6-4-3-5-7-14)13-27-18(30)16-10-8-15(9-11-16)17-28-20(32-29-17)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,31)(H,27,30)
AuxInfo	1/1/N:17,18,1,2,3,8,9,4,5,6,7,19,20,12,10,11,13,15,16,14,22,21,30,31,32,26,25,23,24,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(23,24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;;;s12;;s14;s16s17s18s20;s13d14;d13;s15s20;s16s19;d15;d16;s14s24;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:8.4564,-8.7172,0;7.462,-8.8234,0;8.8669,-7.8053,0;1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;6.8722,-8.0094,0;8.277,-6.9913,0;.5868,-.8097,0;1.7665,-2.4376,0;7.2767,-7.0893,0;;-1.308,.9518,0;2.3533,-3.2473,0;5.1084,-5.5732,0;3.7119,-5.3503,0;5.3313,-4.1766,0;6.6899,-6.2796,0;3.9348,-3.9537,0;-2.2592,1.2604,0;4.5216,-4.7634,0;-1.0015,0,0;.3118,.9518,0;3.348,-3.144,0;6.1031,-5.4698,0;1.9455,-4.1604,0;4.7006,-6.4862,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;8.7498,-9.122,0;7.2588,-9.2802,0;9.3643,-7.7543,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;6.375,-8.0626,0;8.4823,-6.5354,0;4.0053,-5.7551,0;3.4185,-4.9454,0;3.307,-5.6437,0;5.0379,-3.7718,0;5.6247,-4.5815,0;5.7362,-3.8832,0;6.285,-6.573,0;7.0947,-5.9862,0;3.5299,-4.2471,0;4.3397,-3.6603,0;3.5519,-2.6875,0;6.307,-5.0133,0;
Duplicates	CHEMBL5197249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197249.sdf