CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198363 (2541284)

Formula C₂₀H₂₀F₃N₅O

MW 403.41

InChIKey ZHFHNFSANPCDOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.3302

PSA 53.74

MR 109.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.83572

PM7_Total_Energy_ev -5348.83174

PM7_Electronic_Energy_ev -40953.21588

PM7_Dipole_Debye 4.69227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 394.4

PM7_COSMO_Volue_cubic_ang 458.28

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 2.9209277596297807

OPENEYE_Name (5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

SMILES c1cc(cc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(cc4C)C)C(F)(F)F

Canonical_SMILES Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F

InChI 1/C20H20F3N5O/c1-13-10-14(2)28-18(25-13)17(12-24-28)19(29)27-8-6-26(7-9-27)16-5-3-4-15(11-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3

InChI_3D 1S/C20H20F3N5O/c1-13-10-14(2)28-18(25-13)17(12-24-28)19(29)27-8-6-26(7-9-27)16-5-3-4-15(11-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3

AuxInfo 1/0/N:19,18,1,2,3,14,15,16,17,10,4,5,12,11,7,8,6,9,13,20,27,28,29,21,22,24,25,23,26/E:(6,7)(8,9)(21,22,23)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d6;;d10;s10;s6;;;s14;s15;s11;s12;s7;d5;s9d12;s9s11s21;s8s14s15;s13s16s17;d13;s20;s20;s20;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:8.2247,-4.2666,0;8.8917,-3.5215,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;8.5855,-2.5695,0;6.9253,-3.1034,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;5.2801,-3.6404,0;5.6408,-1.9436,0;4.2969,-3.4314,0;4.6577,-1.7345,0;.868,1.5079,0;-.8653,-1.507,0;9.2558,-1.8274,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;5.9472,-2.8955,0;3.9809,-2.4774,0;2.3336,-3.0126,0;8.5136,-1.1571,0;9.9979,-2.4976,0;9.926,-1.0852,0;8.3799,-4.7419,0;9.3808,-3.6255,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;-.4337,.2487,0;5.7046,-3.9046,0;5.0932,-4.1042,0;5.6588,-1.4439,0;6.1361,-1.8749,0;4.2804,-3.9311,0;3.8021,-3.5029,0;4.2347,-1.4679,0;4.8459,-1.2713,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;

Duplicates CHEMBL5198363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198363.sdf

Formula	C₂₀H₂₀F₃N₅O
MW	403.41
InChIKey	ZHFHNFSANPCDOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.3302
PSA	53.74
MR	109.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.83572
PM7_Total_Energy_ev	-5348.83174
PM7_Electronic_Energy_ev	-40953.21588
PM7_Dipole_Debye	4.69227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	394.4
PM7_COSMO_Volue_cubic_ang	458.28
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	2.9209277596297807
OPENEYE_Name	(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILES	c1cc(cc(c1)N2CCN(CC2)C(=O)c3cnn4c3nc(cc4C)C)C(F)(F)F
Canonical_SMILES	Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI	1/C20H20F3N5O/c1-13-10-14(2)28-18(25-13)17(12-24-28)19(29)27-8-6-26(7-9-27)16-5-3-4-15(11-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3
InChI_3D	1S/C20H20F3N5O/c1-13-10-14(2)28-18(25-13)17(12-24-28)19(29)27-8-6-26(7-9-27)16-5-3-4-15(11-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3
AuxInfo	1/0/N:19,18,1,2,3,14,15,16,17,10,4,5,12,11,7,8,6,9,13,20,27,28,29,21,22,24,25,23,26/E:(6,7)(8,9)(21,22,23)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d6;;d10;s10;s6;;;s14;s15;s11;s12;s7;d5;s9d12;s9s11s21;s8s14s15;s13s16s17;d13;s20;s20;s20;s1;s2;s3;s4;s5;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:8.2247,-4.2666,0;8.8917,-3.5215,0;7.2415,-4.0575,0;7.6023,-2.3605,0;3.2858,-.5036,0;2.6938,-1.3184,0;8.5855,-2.5695,0;6.9253,-3.1034,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;3.0028,-2.2695,0;5.2801,-3.6404,0;5.6408,-1.9436,0;4.2969,-3.4314,0;4.6577,-1.7345,0;.868,1.5079,0;-.8653,-1.507,0;9.2558,-1.8274,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;5.9472,-2.8955,0;3.9809,-2.4774,0;2.3336,-3.0126,0;8.5136,-1.1571,0;9.9979,-2.4976,0;9.926,-1.0852,0;8.3799,-4.7419,0;9.3808,-3.6255,0;6.908,-4.4301,0;7.4492,-1.8845,0;3.7858,-.5036,0;-.4337,.2487,0;5.7046,-3.9046,0;5.0932,-4.1042,0;5.6588,-1.4439,0;6.1361,-1.8749,0;4.2804,-3.9311,0;3.8021,-3.5029,0;4.2347,-1.4679,0;4.8459,-1.2713,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;
Duplicates	CHEMBL5198363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198363.sdf