CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05936 (5599)

Formula C₂₁H₂₁F₃N₆O₂

MW 446.44

InChIKey KOYXXLLNCXWUNF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.2468

PSA 90.5

MR 113.531

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.75225

PM7_Total_Energy_ev -5967.32971

PM7_Electronic_Energy_ev -46409.99829

PM7_Dipole_Debye 5.5555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 437.74

PM7_COSMO_Volue_cubic_ang 500.73

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.244879059064178

OPENEYE_Name 3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7~{H}-purine-2,6-dione

SMILES c1cc(cc(c1)C(F)(F)F)Cn2cc(cn2)c3nc4c([nH]3)c(=O)n(c(=O)n4CC)CCC

Canonical_SMILES CCCn1c(=O)c2[nH]c(nc2n(c1=O)CC)c1cnn(c1)Cc1cccc(c1)C(F)(F)F

InChI 1/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:15,16,18,19,1,2,3,20,4,5,17,6,8,7,9,10,12,11,13,14,21,30,31,32,22,24,23,25,26,27,28,29/E:(22,23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5d6;s2d4;d3s4;;d10;s7;s10;;;;s8;s15;s16;s18;s9;d5;s11d12;s10s12;s6s17s22;s11s14s19;s13s14s20;d13;d14;s21;s21;s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:8.3042,-2.8669,0;7.4926,-2.2826,0;8.2005,-3.8667,0;6.4748,-3.6878,0;4.0066,-.2032,0;4.0076,-1.8209,0;3.4178,-1.0114,0;6.5784,-2.688,0;7.2853,-4.2823,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-3.4704,.9845,0;-.0011,-4.0116,0;5.7694,-2.1002,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;7.1822,-5.2769,0;4.9595,-.5078,0;1.8258,-1.8263,0;1.8258,-.1969,0;4.9604,-1.5124,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;8.1769,-5.3801,0;6.1875,-5.1738,0;7.0791,-6.2716,0;8.7604,-2.6622,0;7.5442,-1.7852,0;8.6063,-4.1588,0;6.0177,-3.8905,0;3.8512,.272,0;3.8531,-2.2964,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;5.4755,-2.5047,0;6.0634,-1.6957,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;

Duplicates DB05936

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05936.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05936.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05936.sdf

Formula	C₂₁H₂₁F₃N₆O₂
MW	446.44
InChIKey	KOYXXLLNCXWUNF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.2468
PSA	90.5
MR	113.531
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.75225
PM7_Total_Energy_ev	-5967.32971
PM7_Electronic_Energy_ev	-46409.99829
PM7_Dipole_Debye	5.5555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	437.74
PM7_COSMO_Volue_cubic_ang	500.73
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.244879059064178
OPENEYE_Name	3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7~{H}-purine-2,6-dione
SMILES	c1cc(cc(c1)C(F)(F)F)Cn2cc(cn2)c3nc4c([nH]3)c(=O)n(c(=O)n4CC)CCC
Canonical_SMILES	CCCn1c(=O)c2[nH]c(nc2n(c1=O)CC)c1cnn(c1)Cc1cccc(c1)C(F)(F)F
InChI	1/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:15,16,18,19,1,2,3,20,4,5,17,6,8,7,9,10,12,11,13,14,21,30,31,32,22,24,23,25,26,27,28,29/E:(22,23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5d6;s2d4;d3s4;;d10;s7;s10;;;;s8;s15;s16;s18;s9;d5;s11d12;s10s12;s6s17s22;s11s14s19;s13s14s20;d13;d14;s21;s21;s21;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:8.3042,-2.8669,0;7.4926,-2.2826,0;8.2005,-3.8667,0;6.4748,-3.6878,0;4.0066,-.2032,0;4.0076,-1.8209,0;3.4178,-1.0114,0;6.5784,-2.688,0;7.2853,-4.2823,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-3.4704,.9845,0;-.0011,-4.0116,0;5.7694,-2.1002,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;7.1822,-5.2769,0;4.9595,-.5078,0;1.8258,-1.8263,0;1.8258,-.1969,0;4.9604,-1.5124,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;8.1769,-5.3801,0;6.1875,-5.1738,0;7.0791,-6.2716,0;8.7604,-2.6622,0;7.5442,-1.7852,0;8.6063,-4.1588,0;6.0177,-3.8905,0;3.8512,.272,0;3.8531,-2.2964,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;5.4755,-2.5047,0;6.0634,-1.6957,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;
Duplicates	DB05936
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05936.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05936.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05936.sdf