CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198195_p0 (2541113)

Formula C₂₆H₂₃F₃N₆O₂

MW 508.51

InChIKey OVZWKTHCSUCNEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.6

logP 4.8146

PSA 101.38

MR 137.789

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.86604

PM7_Total_Energy_ev -6606.51655

PM7_Electronic_Energy_ev -51616.66211

PM7_Dipole_Debye 8.65774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -1.79

PM7_COSMO_Area_square_ang 501.6

PM7_COSMO_Volue_cubic_ang 569.22

PM7_Electron_Affinity_ev 1.79

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 6.657

PM7_Global_Hardness_ev 3.3285

PM7_Global_Softness_ev 0.3004356316659156

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -0.832125

PM7_Electrophilicity_ev 3.93556290371038

OPENEYE_Name [4-[(4-aminophenyl)methyl]piperazin-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)Cc5ccc(cc5)N)C(F)(F)F

Canonical_SMILES Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2

InChI_3D 1S/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2

AuxInfo 1/0/N:6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,25,14,12,13,15,16,17,18,19,20,26,35,36,37,32,27,28,29,31,30,33,34/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(27,28,29)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s25;s16;d20;s19s29;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s32;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;.8562,-6.2602,0;2.5912,-6.2627,0;.8548,-7.2654,0;2.5898,-7.2679,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;1.7244,-5.7639,0;-4.0477,5.9488,0;1.7215,-7.7743,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;1.7328,-.0038,0;.8621,-2.2501,0;2.5969,-2.2526,0;.8607,-3.2552,0;2.5955,-3.2577,0;1.7259,-4.7639,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;1.7303,-1.7538,0;1.7273,-3.764,0;1.7201,-8.7743,0;2.5995,.495,0;-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;.4239,-6.0089,0;3.0242,-6.0127,0;.4207,-7.5135,0;3.0232,-7.5173,0;-1.3001,.2469,0;1.3012,1.7514,0;.6927,-1.7797,0;.3695,-2.3358,0;3.0893,-2.3397,0;2.7678,-1.7827,0;.3686,-3.1667,0;.6872,-3.7241,0;2.7676,-3.7271,0;3.0878,-3.1707,0;2.2259,-4.7647,0;1.2259,-4.7632,0;1.2867,-9.0237,0;2.1527,-9.025,0;

Duplicates CHEMBL5198195_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p0.sdf

Formula	C₂₆H₂₃F₃N₆O₂
MW	508.51
InChIKey	OVZWKTHCSUCNEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.6
logP	4.8146
PSA	101.38
MR	137.789
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.86604
PM7_Total_Energy_ev	-6606.51655
PM7_Electronic_Energy_ev	-51616.66211
PM7_Dipole_Debye	8.65774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-1.79
PM7_COSMO_Area_square_ang	501.6
PM7_COSMO_Volue_cubic_ang	569.22
PM7_Electron_Affinity_ev	1.79
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	6.657
PM7_Global_Hardness_ev	3.3285
PM7_Global_Softness_ev	0.3004356316659156
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-0.832125
PM7_Electrophilicity_ev	3.93556290371038
OPENEYE_Name	[4-[(4-aminophenyl)methyl]piperazin-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)Cc5ccc(cc5)N)C(F)(F)F
Canonical_SMILES	Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2
InChI_3D	1S/C26H23F3N6O2/c27-26(28,29)20-6-3-18(4-7-20)23-32-24(37-33-23)22-10-5-19(15-31-22)25(36)35-13-11-34(12-14-35)16-17-1-8-21(30)9-2-17/h1-10,15H,11-14,16,30H2
AuxInfo	1/0/N:6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,25,14,12,13,15,16,17,18,19,20,26,35,36,37,32,27,28,29,31,30,33,34/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(27,28,29)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s25;s16;d20;s19s29;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s32;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;.8562,-6.2602,0;2.5912,-6.2627,0;.8548,-7.2654,0;2.5898,-7.2679,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;1.7244,-5.7639,0;-4.0477,5.9488,0;1.7215,-7.7743,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;1.7328,-.0038,0;.8621,-2.2501,0;2.5969,-2.2526,0;.8607,-3.2552,0;2.5955,-3.2577,0;1.7259,-4.7639,0;-4.4556,6.8618,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;1.7303,-1.7538,0;1.7273,-3.764,0;1.7201,-8.7743,0;2.5995,.495,0;-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;.4239,-6.0089,0;3.0242,-6.0127,0;.4207,-7.5135,0;3.0232,-7.5173,0;-1.3001,.2469,0;1.3012,1.7514,0;.6927,-1.7797,0;.3695,-2.3358,0;3.0893,-2.3397,0;2.7678,-1.7827,0;.3686,-3.1667,0;.6872,-3.7241,0;2.7676,-3.7271,0;3.0878,-3.1707,0;2.2259,-4.7647,0;1.2259,-4.7632,0;1.2867,-9.0237,0;2.1527,-9.025,0;
Duplicates	CHEMBL5198195_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198195_p0.sdf