CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188996_p0 (2531018)

Formula C₂₄H₂₆F₃N₃O₂

MW 445.49

InChIKey GNGYAUNDDIWHHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.4743

PSA 41.74

MR 123.794

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.91061

PM7_Total_Energy_ev -5842.99948

PM7_Electronic_Energy_ev -43567.59867

PM7_Dipole_Debye 6.62038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 467.74

PM7_COSMO_Volue_cubic_ang 519.45

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.678894927536232

OPENEYE_Name 5-(4-propoxyphenyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoxazole

SMILES c1cc(ccc1c2cc(no2)N3CCN(CC3)Cc4ccc(cc4)C(F)(F)F)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1onc(c1)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3

InChI_3D 1S/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3

AuxInfo 1/0/N:20,22,3,4,1,2,5,6,7,8,18,19,16,17,23,9,21,11,10,12,13,14,15,24,30,31,32,25,27,26,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;s16;s17;;s11;s20;s22;s12;d15;s15s16s17;s18s19s21;s14s25;s13s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.2164,-3.7349,0;.1856,-4.757,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.8085,-4.5471,0;-.4065,-5.5692,0;.0565,-2.0853,0;-.2223,-3.8439,0;.8674,3.5126,0;.8674,5.523,0;-1.4066,-5.4684,0;.3668,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.9788,-5.9581,0;.8674,2.5126,0;-3.9844,-6.0642,0;-2.9901,-6.1704,0;.8674,6.523,0;1.6784,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;1.3672,-3.0405,0;-1.9957,-6.2765,0;-.1326,6.523,0;1.8674,6.523,0;.8674,7.523,0;-1.4183,-3.2775,0;.6829,-4.8093,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-2.3055,-4.4926,0;-.2026,-6.0257,0;-.4191,-1.9308,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9257,-5.4609,0;-5.0318,-6.4553,0;-5.4759,-5.905,0;1.3674,2.5126,0;.3674,2.5126,0;-4.0375,-6.5614,0;-3.9313,-5.5671,0;-3.0431,-6.6675,0;-2.937,-5.6732,0;

Duplicates CHEMBL5188996_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p0.sdf

Formula	C₂₄H₂₆F₃N₃O₂
MW	445.49
InChIKey	GNGYAUNDDIWHHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.4743
PSA	41.74
MR	123.794
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.91061
PM7_Total_Energy_ev	-5842.99948
PM7_Electronic_Energy_ev	-43567.59867
PM7_Dipole_Debye	6.62038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	467.74
PM7_COSMO_Volue_cubic_ang	519.45
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.678894927536232
OPENEYE_Name	5-(4-propoxyphenyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoxazole
SMILES	c1cc(ccc1c2cc(no2)N3CCN(CC3)Cc4ccc(cc4)C(F)(F)F)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1onc(c1)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3
InChI_3D	1S/C24H26F3N3O2/c1-2-15-31-21-9-5-19(6-10-21)22-16-23(28-32-22)30-13-11-29(12-14-30)17-18-3-7-20(8-4-18)24(25,26)27/h3-10,16H,2,11-15,17H2,1H3
AuxInfo	1/0/N:20,22,3,4,1,2,5,6,7,8,18,19,16,17,23,9,21,11,10,12,13,14,15,24,30,31,32,25,27,26,29,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26,27)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;s16;s17;;s11;s20;s22;s12;d15;s15s16s17;s18s19s21;s14s25;s13s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.2164,-3.7349,0;.1856,-4.757,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.8085,-4.5471,0;-.4065,-5.5692,0;.0565,-2.0853,0;-.2223,-3.8439,0;.8674,3.5126,0;.8674,5.523,0;-1.4066,-5.4684,0;.3668,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.9788,-5.9581,0;.8674,2.5126,0;-3.9844,-6.0642,0;-2.9901,-6.1704,0;.8674,6.523,0;1.6784,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;1.3672,-3.0405,0;-1.9957,-6.2765,0;-.1326,6.523,0;1.8674,6.523,0;.8674,7.523,0;-1.4183,-3.2775,0;.6829,-4.8093,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-2.3055,-4.4926,0;-.2026,-6.0257,0;-.4191,-1.9308,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.9257,-5.4609,0;-5.0318,-6.4553,0;-5.4759,-5.905,0;1.3674,2.5126,0;.3674,2.5126,0;-4.0375,-6.5614,0;-3.9313,-5.5671,0;-3.0431,-6.6675,0;-2.937,-5.6732,0;
Duplicates	CHEMBL5188996_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188996_p0.sdf