CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197605_p0 (2540483)

Formula C₂₁H₁₉ClF₃N₃O

MW 421.85

InChIKey CPFVOMWPJNSMKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

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 1

XLogP3 0

XLogP 5.26

logP 5.3389

PSA 32.51

MR 112.698

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.07916

PM7_Total_Energy_ev -5351.57123

PM7_Electronic_Energy_ev -37671.13643

PM7_Dipole_Debye 5.30364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 417.27

PM7_COSMO_Volue_cubic_ang 467.66

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.1135890088776996

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

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

Canonical_SMILES Clc1ccc(cc1)c1onc(c1)N1CCN(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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHHHHHHHH/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;/rC:2.9512,-3.7349,0;1.5492,-4.757,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;3.5433,-4.5471,0;2.1413,-5.5692,0;1.6783,-2.0853,0;1.9571,-3.8439,0;.8674,3.5126,0;.8674,5.523,0;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;.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;3.7305,-6.2765,0;3.1531,-3.2775,0;1.0519,-4.8093,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;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;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5197605_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p0.sdf

Formula	C₂₁H₁₉ClF₃N₃O
MW	421.85
InChIKey	CPFVOMWPJNSMKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
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	1
XLogP3	0
XLogP	5.26
logP	5.3389
PSA	32.51
MR	112.698
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.07916
PM7_Total_Energy_ev	-5351.57123
PM7_Electronic_Energy_ev	-37671.13643
PM7_Dipole_Debye	5.30364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	417.27
PM7_COSMO_Volue_cubic_ang	467.66
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.1135890088776996
OPENEYE_Name	5-(4-chlorophenyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]isoxazole
SMILES	c1cc(ccc1c2cc(no2)N3CCN(CC3)Cc4ccc(cc4)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)c1onc(c1)N1CCN(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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHHHHHHHH/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;/rC:2.9512,-3.7349,0;1.5492,-4.757,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;3.5433,-4.5471,0;2.1413,-5.5692,0;1.6783,-2.0853,0;1.9571,-3.8439,0;.8674,3.5126,0;.8674,5.523,0;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;.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;3.7305,-6.2765,0;3.1531,-3.2775,0;1.0519,-4.8093,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;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;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5197605_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197605_p0.sdf