CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194933 (2537589)

Formula C₂₃H₂₃F₃N₄O₃

MW 460.46

InChIKey YWZNURVXHSZXMJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

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 4.58

logP 4.5609

PSA 88.33

MR 113.897

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.31652

PM7_Total_Energy_ev -6161.59459

PM7_Electronic_Energy_ev -51880.02086

PM7_Dipole_Debye 2.33904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -1.559

PM7_COSMO_Area_square_ang 423.59

PM7_COSMO_Volue_cubic_ang 541.38

PM7_Electron_Affinity_ev 1.559

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.7990199103546836

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

SMILES c1ccc(cc1)CN(C(=O)C(C)(C)CNC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F)C

Canonical_SMILES CN(C(=O)C(CNC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)(C)C)Cc1ccccc1

InChI 1/C23H23F3N4O3/c1-22(2,21(32)30(3)13-15-8-5-4-6-9-15)14-27-19(31)17-11-7-10-16(12-17)18-28-20(33-29-18)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,27,31)/f/h27H

InChI_3D 1S/C23H23F3N4O3/c1-22(2,21(32)30(3)13-15-8-5-4-6-9-15)14-27-19(31)17-11-7-10-16(12-17)18-28-20(33-29-18)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,27,31)

AuxInfo 1/1/N:17,18,19,1,2,3,4,7,8,5,6,9,20,21,12,10,11,13,15,14,16,23,22,31,32,33,26,24,25,27,28,29,30/E:(1,2)(5,6)(8,9)(24,25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s10;;s11;;;;;s12;;s14;s16s17s18s21;s13d14;d13;s15s21;s16s19s20;d15;d16;s14s25;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/rC:8.0193,-3.3042,0;7.6154,-4.2191,0;7.4336,-2.4936,0;2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;6.6158,-4.3244,0;6.434,-2.599,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;6.02,-3.5149,0;;-1.308,.9518,0;.053,-4.1435,0;3.6245,-4.6381,0;2.5252,-3.7483,0;2.7347,-5.7373,0;3.443,-2.9155,0;5.0255,-3.6197,0;1.6355,-4.8476,0;-2.2592,1.2604,0;2.63,-4.7428,0;-1.0015,0,0;.3118,.9518,0;.641,-4.9524,0;4.031,-3.7244,0;-.9415,-4.2483,0;4.2124,-5.4469,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;8.5165,-3.2519,0;7.91,-4.6231,0;7.6376,-2.0371,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;6.4138,-4.7818,0;6.1412,-2.1937,0;-.3192,-1.779,0;3.0224,-3.696,0;2.0279,-3.8007,0;2.4728,-3.2511,0;2.2375,-5.7897,0;3.232,-5.6849,0;2.7871,-6.2346,0;3.0385,-3.2095,0;3.8474,-2.6216,0;3.149,-2.5111,0;5.0779,-4.1169,0;4.9731,-3.1224,0;1.5831,-4.3504,0;1.6878,-5.3449,0;.4377,-5.4092,0;

Duplicates CHEMBL5194933

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194933.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194933.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194933.sdf

Formula	C₂₃H₂₃F₃N₄O₃
MW	460.46
InChIKey	YWZNURVXHSZXMJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
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	4.58
logP	4.5609
PSA	88.33
MR	113.897
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.31652
PM7_Total_Energy_ev	-6161.59459
PM7_Electronic_Energy_ev	-51880.02086
PM7_Dipole_Debye	2.33904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-1.559
PM7_COSMO_Area_square_ang	423.59
PM7_COSMO_Volue_cubic_ang	541.38
PM7_Electron_Affinity_ev	1.559
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.7990199103546836
OPENEYE_Name	~{N}-[3-[benzyl(methyl)amino]-2,2-dimethyl-3-oxo-propyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILES	c1ccc(cc1)CN(C(=O)C(C)(C)CNC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F)C
Canonical_SMILES	CN(C(=O)C(CNC(=O)c1cccc(c1)c1noc(n1)C(F)(F)F)(C)C)Cc1ccccc1
InChI	1/C23H23F3N4O3/c1-22(2,21(32)30(3)13-15-8-5-4-6-9-15)14-27-19(31)17-11-7-10-16(12-17)18-28-20(33-29-18)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,27,31)/f/h27H
InChI_3D	1S/C23H23F3N4O3/c1-22(2,21(32)30(3)13-15-8-5-4-6-9-15)14-27-19(31)17-11-7-10-16(12-17)18-28-20(33-29-18)23(24,25)26/h4-12H,13-14H2,1-3H3,(H,27,31)
AuxInfo	1/1/N:17,18,19,1,2,3,4,7,8,5,6,9,20,21,12,10,11,13,15,14,16,23,22,31,32,33,26,24,25,27,28,29,30/E:(1,2)(5,6)(8,9)(24,25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s10;;s11;;;;;s12;;s14;s16s17s18s21;s13d14;d13;s15s21;s16s19s20;d15;d16;s14s25;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/rC:8.0193,-3.3042,0;7.6154,-4.2191,0;7.4336,-2.4936,0;2.172,-1.515,0;1.5816,-.7078,0;1.7634,-2.4334,0;6.6158,-4.3244,0;6.434,-2.599,0;.1782,-1.7281,0;.5868,-.8097,0;.7644,-2.5446,0;6.02,-3.5149,0;;-1.308,.9518,0;.053,-4.1435,0;3.6245,-4.6381,0;2.5252,-3.7483,0;2.7347,-5.7373,0;3.443,-2.9155,0;5.0255,-3.6197,0;1.6355,-4.8476,0;-2.2592,1.2604,0;2.63,-4.7428,0;-1.0015,0,0;.3118,.9518,0;.641,-4.9524,0;4.031,-3.7244,0;-.9415,-4.2483,0;4.2124,-5.4469,0;-.5007,1.5426,0;-2.5678,.3092,0;-1.9506,2.2116,0;-3.2104,1.5691,0;8.5165,-3.2519,0;7.91,-4.6231,0;7.6376,-2.0371,0;2.6692,-1.4619,0;1.7849,-.251,0;2.0585,-2.837,0;6.4138,-4.7818,0;6.1412,-2.1937,0;-.3192,-1.779,0;3.0224,-3.696,0;2.0279,-3.8007,0;2.4728,-3.2511,0;2.2375,-5.7897,0;3.232,-5.6849,0;2.7871,-6.2346,0;3.0385,-3.2095,0;3.8474,-2.6216,0;3.149,-2.5111,0;5.0779,-4.1169,0;4.9731,-3.1224,0;1.5831,-4.3504,0;1.6878,-5.3449,0;.4377,-5.4092,0;
Duplicates	CHEMBL5194933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194933.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194933.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194933.sdf