CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197605_p7 (2540484)

Formula C₂₁H₂₀ClF₃N₃O

MW 422.86

InChIKey CPFVOMWPJNSMKL-HFZPLPSINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

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 1

XLogP3 0

XLogP 5.26

logP 5.5531

PSA 33.71

MR 113.661

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.05355

PM7_Total_Energy_ev -5358.66538

PM7_Electronic_Energy_ev -38645.31564

PM7_Dipole_Debye 9.44055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.684

PM7_LUMO_Energy_ev -4.459

PM7_COSMO_Area_square_ang 414.78

PM7_COSMO_Volue_cubic_ang 473.58

PM7_Electron_Affinity_ev 4.459

PM7_Ionization_Energy_ev 11.684

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -8.0715

PM7_Electronigativity_ev 8.0715

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 9.017178166089966

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

SMILES c1cc(ccc1c2cc(no2)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)c1onc(c1)N1CC[NH+](CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C21H19ClF3N3O/c22-18-7-3-16(4-8-18)19-13-20(26-29-19)28-11-9-27(10-12-28)14-15-1-5-17(6-2-15)21(23,24)25/h1-8,13H,9-12,14H2/p+1/fC21H20ClF3N3O/h27H/q+1

InChI_3D 1S/C21H19ClF3N3O/c22-18-7-3-16(4-8-18)19-13-20(26-29-19)28-11-9-27(10-12-28)14-15-1-5-17(6-2-15)21(23,24)25/h1-8,13H,9-12,14H2/p+1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,18,19,16,17,9,20,11,10,12,13,14,15,21,29,26,27,28,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24,25)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;s16;s17;s11;s12;d15;s15s16s17;s18s19s20;s14s22;s21;s21;s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.9512,-3.7349,0;1.5492,-4.757,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;3.5433,-4.5471,0;2.1413,-5.5692,0;1.6783,-2.0853,0;1.9571,-3.8439,0;-.9043,3.6158,0;-2.1995,5.1534,0;3.1414,-5.4684,0;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;3.7305,-6.2765,0;3.1531,-3.2775,0;1.0519,-4.8093,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;4.0403,-4.4926,0;1.9373,-6.0257,0;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 CHEMBL5197605_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p7.sdf

Formula	C₂₁H₂₀ClF₃N₃O
MW	422.86
InChIKey	CPFVOMWPJNSMKL-HFZPLPSINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
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	1
XLogP3	0
XLogP	5.26
logP	5.5531
PSA	33.71
MR	113.661
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.05355
PM7_Total_Energy_ev	-5358.66538
PM7_Electronic_Energy_ev	-38645.31564
PM7_Dipole_Debye	9.44055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.684
PM7_LUMO_Energy_ev	-4.459
PM7_COSMO_Area_square_ang	414.78
PM7_COSMO_Volue_cubic_ang	473.58
PM7_Electron_Affinity_ev	4.459
PM7_Ionization_Energy_ev	11.684
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-8.0715
PM7_Electronigativity_ev	8.0715
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	9.017178166089966
OPENEYE_Name	5-(4-chlorophenyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]isoxazole
SMILES	c1cc(ccc1c2cc(no2)N3CC[NH+](CC3)Cc4ccc(cc4)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)c1onc(c1)N1CC[NH+](CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C21H19ClF3N3O/c22-18-7-3-16(4-8-18)19-13-20(26-29-19)28-11-9-27(10-12-28)14-15-1-5-17(6-2-15)21(23,24)25/h1-8,13H,9-12,14H2/p+1/fC21H20ClF3N3O/h27H/q+1
InChI_3D	1S/C21H19ClF3N3O/c22-18-7-3-16(4-8-18)19-13-20(26-29-19)28-11-9-27(10-12-28)14-15-1-5-17(6-2-15)21(23,24)25/h1-8,13H,9-12,14H2/p+1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,18,19,16,17,9,20,11,10,12,13,14,15,21,29,26,27,28,22,24,23,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(23,24,25)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+OFFFClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;s9;;;s16;s17;s11;s12;d15;s15s16s17;s18s19s20;s14s22;s21;s21;s21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:2.9512,-3.7349,0;1.5492,-4.757,0;-1.8883,3.4374,0;-.5614,4.5552,0;-2.5359,4.2062,0;-1.209,5.324,0;3.5433,-4.5471,0;2.1413,-5.5692,0;1.6783,-2.0853,0;1.9571,-3.8439,0;-.9043,3.6158,0;-2.1995,5.1534,0;3.1414,-5.4684,0;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;3.7305,-6.2765,0;3.1531,-3.2775,0;1.0519,-4.8093,0;-2.0577,2.967,0;-.069,4.6423,0;-3.0279,4.117,0;-1.0375,5.7937,0;4.0403,-4.4926,0;1.9373,-6.0257,0;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	CHEMBL5197605_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p7.sdf