CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08097 (7644)

Formula C₂₀H₁₆F₃N₅O

MW 399.38

InChIKey OGWSGDLIXOEZJG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 5.4334

PSA 64.86

MR 102.133

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.17159

PM7_Total_Energy_ev -5293.29188

PM7_Electronic_Energy_ev -40050.07089

PM7_Dipole_Debye 6.20358

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 374.06

PM7_COSMO_Volue_cubic_ang 438.59

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.8980950167828556

OPENEYE_Name 2-(2,6-difluorophenoxy)-~{N}-(2-fluorophenyl)-9-isopropyl-purin-8-amine

SMILES c1ccc(c(c1)Nc2nc3cnc(nc3n2C(C)C)Oc4c(cccc4F)F)F

Canonical_SMILES Fc1ccccc1Nc1nc2c(n1C(C)C)nc(nc2)Oc1c(F)cccc1F

InChI 1/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)

AuxInfo 1/1/N:18,19,2,1,3,5,6,7,4,8,20,12,13,14,10,9,11,15,17,16,27,28,29,21,25,22,23,24,26/E:(1,2)(7,8)(13,14)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;d4;;d5s10;s6d11;d7s11;s9;;;;;s18s19;s8d16;s9d17;d15s16;s15s17s20;s10s17;s11s16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s25;/rC:6.173,.7178,0;5.678,1.5867,0;-4.3424,-.5237,0;5.6729,-.1483,0;4.6728,1.5896,0;-4.3352,-1.5238,0;-3.4741,-.0174,0;;.868,-.5079,0;4.6677,-.1453,0;-2.6,-1.5161,0;4.1626,.7236,0;-3.4684,-2.0225,0;-2.5985,-.511,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;4.1678,-1.0114,0;-1.7333,-2.0149,0;3.1626,.7265,0;-3.4655,-3.0225,0;-1.7347,-.0072,0;6.673,.7164,0;5.9298,2.0187,0;-4.7769,-.2763,0;5.9223,-.5816,0;4.4253,2.0241,0;-4.7671,-1.7756,0;-3.4777,.4826,0;0,.5,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.2893,-3.2529,0;4.4178,-1.4444,0;

Duplicates DB08097

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08097.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08097.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08097.sdf

Formula	C₂₀H₁₆F₃N₅O
MW	399.38
InChIKey	OGWSGDLIXOEZJG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	5.4334
PSA	64.86
MR	102.133
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.17159
PM7_Total_Energy_ev	-5293.29188
PM7_Electronic_Energy_ev	-40050.07089
PM7_Dipole_Debye	6.20358
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	374.06
PM7_COSMO_Volue_cubic_ang	438.59
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.8980950167828556
OPENEYE_Name	2-(2,6-difluorophenoxy)-~{N}-(2-fluorophenyl)-9-isopropyl-purin-8-amine
SMILES	c1ccc(c(c1)Nc2nc3cnc(nc3n2C(C)C)Oc4c(cccc4F)F)F
Canonical_SMILES	Fc1ccccc1Nc1nc2c(n1C(C)C)nc(nc2)Oc1c(F)cccc1F
InChI	1/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
AuxInfo	1/1/N:18,19,2,1,3,5,6,7,4,8,20,12,13,14,10,9,11,15,17,16,27,28,29,21,25,22,23,24,26/E:(1,2)(7,8)(13,14)(22,23)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;d4;;d5s10;s6d11;d7s11;s9;;;;;s18s19;s8d16;s9d17;d15s16;s15s17s20;s10s17;s11s16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s25;/rC:6.173,.7178,0;5.678,1.5867,0;-4.3424,-.5237,0;5.6729,-.1483,0;4.6728,1.5896,0;-4.3352,-1.5238,0;-3.4741,-.0174,0;;.868,-.5079,0;4.6677,-.1453,0;-2.6,-1.5161,0;4.1626,.7236,0;-3.4684,-2.0225,0;-2.5985,-.511,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;4.1678,-1.0114,0;-1.7333,-2.0149,0;3.1626,.7265,0;-3.4655,-3.0225,0;-1.7347,-.0072,0;6.673,.7164,0;5.9298,2.0187,0;-4.7769,-.2763,0;5.9223,-.5816,0;4.4253,2.0241,0;-4.7671,-1.7756,0;-3.4777,.4826,0;0,.5,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.2893,-3.2529,0;4.4178,-1.4444,0;
Duplicates	DB08097
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08097.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08097.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08097.sdf