CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196388_p0 (2539176)

Formula C₂₁H₂₀F₃N₃O

MW 387.41

InChIKey XXGXIPSKDLKHLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.6855

PSA 32.51

MR 107.688

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.1831

PM7_Total_Energy_ev -5098.03814

PM7_Electronic_Energy_ev -35857.50181

PM7_Dipole_Debye 6.44682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 397.7

PM7_COSMO_Volue_cubic_ang 444.46

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.7436683739208867

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

SMILES c1ccc(cc1)c2cc(no2)N3CCN(CC3)Cc4ccc(cc4)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)CN1CCN(CC1)c1noc(c1)c1ccccc1)(F)F

InChI 1/C21H20F3N3O/c22-21(23,24)18-8-6-16(7-9-18)15-26-10-12-27(13-11-26)20-14-19(28-25-20)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2

InChI_3D 1S/C21H20F3N3O/c22-21(23,24)18-8-6-16(7-9-18)15-26-10-12-27(13-11-26)20-14-19(28-25-20)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,18,19,16,17,10,20,12,11,13,14,15,21,26,27,28,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23,24)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;s10;;;s16;s17;s12;s13;d15;s15s16s17;s18s19s20;s14s22;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:3.1414,-5.4684,0;2.1473,-5.5775,0;3.5493,-4.5554,0;1.5552,-4.7652,0;2.9572,-3.7431,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;1.6783,-2.0853,0;1.9571,-3.8439,0;.8674,3.5126,0;.8674,5.523,0;1.368,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,6.523,0;.0564,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;.3676,-3.0405,0;-.1326,6.523,0;1.8674,6.523,0;.8674,7.523,0;3.4359,-5.8725,0;1.9454,-6.0349,0;4.0466,-4.503,0;1.0582,-4.8197,0;3.1611,-3.2866,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;2.1539,-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;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5196388_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p0.sdf

Formula	C₂₁H₂₀F₃N₃O
MW	387.41
InChIKey	XXGXIPSKDLKHLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.6855
PSA	32.51
MR	107.688
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.1831
PM7_Total_Energy_ev	-5098.03814
PM7_Electronic_Energy_ev	-35857.50181
PM7_Dipole_Debye	6.44682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	397.7
PM7_COSMO_Volue_cubic_ang	444.46
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.7436683739208867
OPENEYE_Name	5-phenyl-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoxazole
SMILES	c1ccc(cc1)c2cc(no2)N3CCN(CC3)Cc4ccc(cc4)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)CN1CCN(CC1)c1noc(c1)c1ccccc1)(F)F
InChI	1/C21H20F3N3O/c22-21(23,24)18-8-6-16(7-9-18)15-26-10-12-27(13-11-26)20-14-19(28-25-20)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChI_3D	1S/C21H20F3N3O/c22-21(23,24)18-8-6-16(7-9-18)15-26-10-12-27(13-11-26)20-14-19(28-25-20)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,18,19,16,17,10,20,12,11,13,14,15,21,26,27,28,22,24,23,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23,24)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10s11;s10;;;s16;s17;s12;s13;d15;s15s16s17;s18s19s20;s14s22;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:3.1414,-5.4684,0;2.1473,-5.5775,0;3.5493,-4.5554,0;1.5552,-4.7652,0;2.9572,-3.7431,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;1.6783,-2.0853,0;1.9571,-3.8439,0;.8674,3.5126,0;.8674,5.523,0;1.368,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,6.523,0;.0564,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;.3676,-3.0405,0;-.1326,6.523,0;1.8674,6.523,0;.8674,7.523,0;3.4359,-5.8725,0;1.9454,-6.0349,0;4.0466,-4.503,0;1.0582,-4.8197,0;3.1611,-3.2866,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;2.1539,-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;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5196388_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p0.sdf