CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11798 (9513)

Formula C₂₁H₂₃F₃N₆O₂

MW 448.45

InChIKey IBGLGMOPHJQDJB-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.81

PSA 97.12

MR 111.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.73476

PM7_Total_Energy_ev -5992.85515

PM7_Electronic_Energy_ev -49298.50949

PM7_Dipole_Debye 2.48395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 413.49

PM7_COSMO_Volue_cubic_ang 495.3

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 2.9195720626101096

OPENEYE_Name 4-[[9-[(3~{S})-tetrahydrofuran-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexanol

SMILES c1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CCC(CC5)O)F)F

Canonical_SMILES O[C@@H]1CC[C@H](CC1)Nc1ncc2c(n1)n([C@@H]1COCC1)c(n2)Nc1c(F)cc(cc1F)F

InChI 1/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/f/h26,28H

InChI_3D 1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,17,1,2,3,18,6,20,19,21,7,8,4,5,9,10,11,30,31,32,22,27,23,26,24,25,29,28/E:(1,2)(3,4)(7,8)(15,16)(23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1s2;s1d5;d2s5;s4;;;;;s12;s13;;s16;;s16s18;s12s13;s14s15;s3d10;s4d11;d9s10;s9s11s19;s5s11;s10s20;s17s18;s21;s6;s7;s8;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s26;s27;s29;/rC:5.423,.7178,0;3.9228,1.5896,0;;.868,-.5079,0;3.9177,-.1454,0;4.928,1.5867,0;4.9229,-.1483,0;3.4126,.7236,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.3839,-4.7028,0;-2.7156,-3.5907,0;-2.0282,-5.4744,0;-3.3599,-4.3623,0;2.8686,-4.3572,0;2.1987,-5.0996,0;1.3866,-3.6981,0;2.3665,-3.4907,0;-1.7309,-3.7649,0;-3.0195,-5.308,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;1.2828,-4.6973,0;-3.0119,-7.058,0;5.4317,2.4505,0;5.4217,-1.015,0;2.4126,.7265,0;5.923,.7163,0;3.6753,2.0241,0;0,.5,0;-.952,-4.451,0;-1.0612,-5.0848,0;-3.149,-3.3413,0;-2.5448,-3.1208,0;-1.5941,-5.7225,0;-2.1962,-5.9453,0;-3.7933,-4.6116,0;-3.6815,-3.9794,0;3.2729,-4.063,0;3.2031,-4.7289,0;2.6035,-5.3931,0;1.95,-5.5334,0;.8866,-3.6983,0;1.3345,-3.2008,0;2.8231,-3.287,0;-1.2388,-3.6764,0;-3.5118,-5.395,0;3.6678,-1.4444,0;-2.1667,-1.7655,0;-3.4438,-7.3099,0;

Duplicates DB11798

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11798.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11798.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11798.sdf

Formula	C₂₁H₂₃F₃N₆O₂
MW	448.45
InChIKey	IBGLGMOPHJQDJB-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.81
PSA	97.12
MR	111.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.73476
PM7_Total_Energy_ev	-5992.85515
PM7_Electronic_Energy_ev	-49298.50949
PM7_Dipole_Debye	2.48395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	413.49
PM7_COSMO_Volue_cubic_ang	495.3
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	2.9195720626101096
OPENEYE_Name	4-[[9-[(3~{S})-tetrahydrofuran-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexanol
SMILES	c1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CCC(CC5)O)F)F
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)Nc1ncc2c(n1)n([C@@H]1COCC1)c(n2)Nc1c(F)cc(cc1F)F
InChI	1/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/f/h26,28H
InChI_3D	1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,17,1,2,3,18,6,20,19,21,7,8,4,5,9,10,11,30,31,32,22,27,23,26,24,25,29,28/E:(1,2)(3,4)(7,8)(15,16)(23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1s2;s1d5;d2s5;s4;;;;;s12;s13;;s16;;s16s18;s12s13;s14s15;s3d10;s4d11;d9s10;s9s11s19;s5s11;s10s20;s17s18;s21;s6;s7;s8;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s26;s27;s29;/rC:5.423,.7178,0;3.9228,1.5896,0;;.868,-.5079,0;3.9177,-.1454,0;4.928,1.5867,0;4.9229,-.1483,0;3.4126,.7236,0;.868,-1.515,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.3839,-4.7028,0;-2.7156,-3.5907,0;-2.0282,-5.4744,0;-3.3599,-4.3623,0;2.8686,-4.3572,0;2.1987,-5.0996,0;1.3866,-3.6981,0;2.3665,-3.4907,0;-1.7309,-3.7649,0;-3.0195,-5.308,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;3.4178,-1.0114,0;-1.7333,-2.0149,0;1.2828,-4.6973,0;-3.0119,-7.058,0;5.4317,2.4505,0;5.4217,-1.015,0;2.4126,.7265,0;5.923,.7163,0;3.6753,2.0241,0;0,.5,0;-.952,-4.451,0;-1.0612,-5.0848,0;-3.149,-3.3413,0;-2.5448,-3.1208,0;-1.5941,-5.7225,0;-2.1962,-5.9453,0;-3.7933,-4.6116,0;-3.6815,-3.9794,0;3.2729,-4.063,0;3.2031,-4.7289,0;2.6035,-5.3931,0;1.95,-5.5334,0;.8866,-3.6983,0;1.3345,-3.2008,0;2.8231,-3.287,0;-1.2388,-3.6764,0;-3.5118,-5.395,0;3.6678,-1.4444,0;-2.1667,-1.7655,0;-3.4438,-7.3099,0;
Duplicates	DB11798
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11798.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11798.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11798.sdf