CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188909_t1 (2530919)

Formula C₂₃H₂₈F₂N₈O

MW 470.53

InChIKey KULPPFCRBINTBS-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.0531

PSA 107.78

MR 129.784

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.4355

PM7_Total_Energy_ev -5918.22913

PM7_Electronic_Energy_ev -54750.24246

PM7_Dipole_Debye 9.65645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 441.34

PM7_COSMO_Volue_cubic_ang 549.79

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.794487155905112

OPENEYE_Name 2-[(1~{R},2~{S})-1-[6-[(4,5-difluoro-1~{H}-benzimidazol-2-yl)methylamino]-9-isopropyl-purin-2-yl]-2-piperidyl]ethanol

SMILES c1cc(c(c2c1[nH]c(n2)CNc3c4c(nc(n3)N5CCCCC5CCO)n(cn4)C(C)C)F)F

Canonical_SMILES OCC[C@@H]1CCCCN1c1nc(NCc2nc3c([nH]2)ccc(c3F)F)c2c(n1)n(cn2)C(C)C

InChI 1/C23H28F2N8O/c1-13(2)33-12-27-20-21(26-11-17-28-16-7-6-15(24)18(25)19(16)29-17)30-23(31-22(20)33)32-9-4-3-5-14(32)8-10-34/h6-7,12-14,34H,3-5,8-11H2,1-2H3,(H,28,29)(H,26,30,31)/f/h26,28H

InChI_3D 1S/C23H28F2N8O/c1-13(2)33-12-27-20-21(26-11-17-28-16-7-6-15(24)18(25)19(16)29-17)30-23(31-22(20)33)32-9-4-3-5-14(32)8-10-34/h6-7,12-14,34H,3-5,8-11H2,1-2H3,(H,28,29)(H,26,30,31)/t14-/m0/s1

AuxInfo 1/1/N:18,19,13,14,15,2,1,21,16,22,20,3,23,17,7,4,11,8,6,5,10,9,12,33,34,31,24,25,28,27,26,30,29,32/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d4;s2;s6d7;d5;s5;;;;s13;s13;s14;s15;;;s11;s17;s21;s18s19;d3s5;s4s11;s9d12;d10s12;s6d11;s3s9s23;s12s16s17;s10s20;s22;s7;s8;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s31;s32;/rC:.868,.5079,0;;4.1978,-3.4545,0;1.736,0,0;5.2881,-2.2434,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;5.7917,-3.1155,0;5.7859,-1.3695,0;3.2858,-.5036,0;7.2945,-2.2463,0;10.3049,-2.2503,0;9.8085,-1.3822,0;9.8062,-3.1172,0;8.8033,-1.3808,0;8.801,-3.1158,0;6.4601,-5.3677,0;4.5039,-5.7838,0;4.2858,-.5035,0;7.8622,-3.4603,0;8.2066,-4.3991,0;5.482,-5.5758,0;4.3032,-2.453,0;2.6938,.311,0;6.7918,-3.1115,0;6.7915,-1.3753,0;2.6938,-1.3184,0;5.118,-3.864,0;8.2945,-2.2476,0;5.2858,-.5035,0;8.5511,-5.3379,0;-.8653,-1.507,0;.8674,-2.5037,0;.868,1.0079,0;-.4337,.2487,0;3.7648,-3.7045,0;10.6878,-2.5719,0;10.6886,-1.9298,0;10.2789,-1.2127,0;9.7228,-.8896,0;9.7192,-3.6095,0;10.2761,-3.2879,0;8.8918,-.8887,0;8.3344,-1.2073,0;8.8881,-3.6082,0;6.5641,-5.8568,0;6.3561,-4.8787,0;6.9492,-5.2637,0;4.3999,-5.2947,0;4.6079,-6.2728,0;4.0148,-5.8878,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.3928,-3.6325,0;7.69,-2.9909,0;8.676,-4.2269,0;7.7372,-4.5713,0;5.586,-6.0648,0;2.8483,.7865,0;5.5358,-.0705,0;9.0437,-5.4234,0;

Duplicates CHEMBL5188909_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t1.sdf

Formula	C₂₃H₂₈F₂N₈O
MW	470.53
InChIKey	KULPPFCRBINTBS-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.0531
PSA	107.78
MR	129.784
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.4355
PM7_Total_Energy_ev	-5918.22913
PM7_Electronic_Energy_ev	-54750.24246
PM7_Dipole_Debye	9.65645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	441.34
PM7_COSMO_Volue_cubic_ang	549.79
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.794487155905112
OPENEYE_Name	2-[(1~{R},2~{S})-1-[6-[(4,5-difluoro-1~{H}-benzimidazol-2-yl)methylamino]-9-isopropyl-purin-2-yl]-2-piperidyl]ethanol
SMILES	c1cc(c(c2c1[nH]c(n2)CNc3c4c(nc(n3)N5CCCCC5CCO)n(cn4)C(C)C)F)F
Canonical_SMILES	OCC[C@@H]1CCCCN1c1nc(NCc2nc3c([nH]2)ccc(c3F)F)c2c(n1)n(cn2)C(C)C
InChI	1/C23H28F2N8O/c1-13(2)33-12-27-20-21(26-11-17-28-16-7-6-15(24)18(25)19(16)29-17)30-23(31-22(20)33)32-9-4-3-5-14(32)8-10-34/h6-7,12-14,34H,3-5,8-11H2,1-2H3,(H,28,29)(H,26,30,31)/f/h26,28H
InChI_3D	1S/C23H28F2N8O/c1-13(2)33-12-27-20-21(26-11-17-28-16-7-6-15(24)18(25)19(16)29-17)30-23(31-22(20)33)32-9-4-3-5-14(32)8-10-34/h6-7,12-14,34H,3-5,8-11H2,1-2H3,(H,28,29)(H,26,30,31)/t14-/m0/s1
AuxInfo	1/1/N:18,19,13,14,15,2,1,21,16,22,20,3,23,17,7,4,11,8,6,5,10,9,12,33,34,31,24,25,28,27,26,30,29,32/E:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d4;s2;s6d7;d5;s5;;;;s13;s13;s14;s15;;;s11;s17;s21;s18s19;d3s5;s4s11;s9d12;d10s12;s6d11;s3s9s23;s12s16s17;s10s20;s22;s7;s8;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s31;s32;/rC:.868,.5079,0;;4.1978,-3.4545,0;1.736,0,0;5.2881,-2.2434,0;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;5.7917,-3.1155,0;5.7859,-1.3695,0;3.2858,-.5036,0;7.2945,-2.2463,0;10.3049,-2.2503,0;9.8085,-1.3822,0;9.8062,-3.1172,0;8.8033,-1.3808,0;8.801,-3.1158,0;6.4601,-5.3677,0;4.5039,-5.7838,0;4.2858,-.5035,0;7.8622,-3.4603,0;8.2066,-4.3991,0;5.482,-5.5758,0;4.3032,-2.453,0;2.6938,.311,0;6.7918,-3.1115,0;6.7915,-1.3753,0;2.6938,-1.3184,0;5.118,-3.864,0;8.2945,-2.2476,0;5.2858,-.5035,0;8.5511,-5.3379,0;-.8653,-1.507,0;.8674,-2.5037,0;.868,1.0079,0;-.4337,.2487,0;3.7648,-3.7045,0;10.6878,-2.5719,0;10.6886,-1.9298,0;10.2789,-1.2127,0;9.7228,-.8896,0;9.7192,-3.6095,0;10.2761,-3.2879,0;8.8918,-.8887,0;8.3344,-1.2073,0;8.8881,-3.6082,0;6.5641,-5.8568,0;6.3561,-4.8787,0;6.9492,-5.2637,0;4.3999,-5.2947,0;4.6079,-6.2728,0;4.0148,-5.8878,0;4.2858,-.0035,0;4.2858,-1.0035,0;7.3928,-3.6325,0;7.69,-2.9909,0;8.676,-4.2269,0;7.7372,-4.5713,0;5.586,-6.0648,0;2.8483,.7865,0;5.5358,-.0705,0;9.0437,-5.4234,0;
Duplicates	CHEMBL5188909_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t1.sdf