CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196388_p7 (2539177)

Formula C₂₁H₂₁F₃N₃O

MW 388.42

InChIKey XXGXIPSKDLKHLA-QIMYLMLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.8997

PSA 33.71

MR 108.651

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.28366

PM7_Total_Energy_ev -5105.20417

PM7_Electronic_Energy_ev -36813.84536

PM7_Dipole_Debye 8.0521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.739

PM7_LUMO_Energy_ev -4.409

PM7_COSMO_Area_square_ang 395.48

PM7_COSMO_Volue_cubic_ang 450.87

PM7_Electron_Affinity_ev 4.409

PM7_Ionization_Energy_ev 11.739

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -8.074

PM7_Electronigativity_ev 8.074

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 8.89351650750341

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

SMILES c1ccc(cc1)c2cc(no2)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)C[NH+]1CCN(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/p+1/fC21H21F3N3O/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;1.6783,-2.0853,0;1.9571,-3.8439,0;-.9043,3.6158,0;-2.1995,5.1534,0;1.368,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-2.8438,5.9182,0;.0564,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;.3676,-3.0405,0;-3.6086,5.2739,0;-2.079,6.5624,0;-3.4881,6.683,0;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;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;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;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5196388_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p7.sdf

Formula	C₂₁H₂₁F₃N₃O
MW	388.42
InChIKey	XXGXIPSKDLKHLA-QIMYLMLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.8997
PSA	33.71
MR	108.651
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.28366
PM7_Total_Energy_ev	-5105.20417
PM7_Electronic_Energy_ev	-36813.84536
PM7_Dipole_Debye	8.0521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.739
PM7_LUMO_Energy_ev	-4.409
PM7_COSMO_Area_square_ang	395.48
PM7_COSMO_Volue_cubic_ang	450.87
PM7_Electron_Affinity_ev	4.409
PM7_Ionization_Energy_ev	11.739
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-8.074
PM7_Electronigativity_ev	8.074
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	8.89351650750341
OPENEYE_Name	5-phenyl-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]isoxazole
SMILES	c1ccc(cc1)c2cc(no2)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)C[NH+]1CCN(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/p+1/fC21H21F3N3O/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;1.6783,-2.0853,0;1.9571,-3.8439,0;-.9043,3.6158,0;-2.1995,5.1534,0;1.368,-3.0358,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-2.8438,5.9182,0;.0564,-2.0853,0;.8674,-.4976,0;.8674,1.5126,0;.3676,-3.0405,0;-3.6086,5.2739,0;-2.079,6.5624,0;-3.4881,6.683,0;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;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;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;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5196388_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196388_p7.sdf