CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188909_t0 (2530918)

Formula C₂₃H₂₈F₂N₈O

MW 470.53

InChIKey KULPPFCRBINTBS-DHDJHLBQNA-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 -27.09508

PM7_Total_Energy_ev -5917.98421

PM7_Electronic_Energy_ev -55904.84571

PM7_Dipole_Debye 4.97923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 427.42

PM7_COSMO_Volue_cubic_ang 550.56

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 2.737443843923016

OPENEYE_Name 2-[(1~{S},2~{S})-1-[6-[(6,7-difluoro-1~{H}-benzimidazol-2-yl)methylamino]-9-isopropyl-purin-2-yl]-2-piperidyl]ethanol

SMILES c1cc(c(c2c1nc([nH]2)CNc3c4c(nc(n3)N5CCCCC5CCO)n(cn4)C(C)C)F)F

Canonical_SMILES OCC[C@@H]1CCCCN1c1nc(NCc2nc3c([nH]2)c(F)c(cc3)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/h26,29H

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;s4d11;s9d12;d10s12;s6s11;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;s28;s31;s32;/rC:.868,-.4979,0;;4.1978,-2.4487,0;1.736,-.0013,0;5.2881,-1.2376,0;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;5.7917,-2.1097,0;5.7859,-.3637,0;3.2858,.5022,0;7.2945,-1.2405,0;10.3049,-1.2445,0;9.8062,-2.1114,0;9.8085,-.3764,0;8.801,-2.11,0;8.8033,-.375,0;6.4601,-4.3619,0;4.5039,-4.778,0;4.2858,.5023,0;7.8655,-.028,0;8.2124,.9098,0;5.482,-4.57,0;4.3032,-1.4472,0;2.6938,-.3126,0;6.7918,-2.1057,0;6.7915,-.3695,0;2.6938,1.3168,0;5.118,-2.8582,0;8.2945,-1.2418,0;5.2858,.5023,0;8.5594,1.8477,0;-.8675,1.5033,0;.868,2.5137,0;.8677,-.9979,0;-.4327,-.2506,0;3.7648,-2.6987,0;10.6886,-.924,0;10.6878,-1.5661,0;10.2761,-2.2821,0;9.7192,-2.6037,0;9.7228,.1162,0;10.2789,-.2069,0;8.8881,-2.6024,0;8.3316,-2.2822,0;8.8918,.1171,0;6.5641,-4.851,0;6.3561,-3.8729,0;6.9492,-4.2579,0;4.3999,-4.2889,0;4.6079,-5.267,0;4.0148,-4.882,0;4.2858,1.0023,0;4.2858,.0023,0;7.3965,.1454,0;7.692,-.497,0;8.6814,.7363,0;7.7435,1.0833,0;5.586,-5.059,0;2.8483,1.7923,0;5.5358,.9353,0;9.0523,1.9319,0;

Duplicates CHEMBL5188909_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t0.sdf

Formula	C₂₃H₂₈F₂N₈O
MW	470.53
InChIKey	KULPPFCRBINTBS-DHDJHLBQNA-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	-27.09508
PM7_Total_Energy_ev	-5917.98421
PM7_Electronic_Energy_ev	-55904.84571
PM7_Dipole_Debye	4.97923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	427.42
PM7_COSMO_Volue_cubic_ang	550.56
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	2.737443843923016
OPENEYE_Name	2-[(1~{S},2~{S})-1-[6-[(6,7-difluoro-1~{H}-benzimidazol-2-yl)methylamino]-9-isopropyl-purin-2-yl]-2-piperidyl]ethanol
SMILES	c1cc(c(c2c1nc([nH]2)CNc3c4c(nc(n3)N5CCCCC5CCO)n(cn4)C(C)C)F)F
Canonical_SMILES	OCC[C@@H]1CCCCN1c1nc(NCc2nc3c([nH]2)c(F)c(cc3)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/h26,29H
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;s4d11;s9d12;d10s12;s6s11;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;s28;s31;s32;/rC:.868,-.4979,0;;4.1978,-2.4487,0;1.736,-.0013,0;5.2881,-1.2376,0;1.736,1.0058,0;0,1.0058,0;.868,1.5137,0;5.7917,-2.1097,0;5.7859,-.3637,0;3.2858,.5022,0;7.2945,-1.2405,0;10.3049,-1.2445,0;9.8062,-2.1114,0;9.8085,-.3764,0;8.801,-2.11,0;8.8033,-.375,0;6.4601,-4.3619,0;4.5039,-4.778,0;4.2858,.5023,0;7.8655,-.028,0;8.2124,.9098,0;5.482,-4.57,0;4.3032,-1.4472,0;2.6938,-.3126,0;6.7918,-2.1057,0;6.7915,-.3695,0;2.6938,1.3168,0;5.118,-2.8582,0;8.2945,-1.2418,0;5.2858,.5023,0;8.5594,1.8477,0;-.8675,1.5033,0;.868,2.5137,0;.8677,-.9979,0;-.4327,-.2506,0;3.7648,-2.6987,0;10.6886,-.924,0;10.6878,-1.5661,0;10.2761,-2.2821,0;9.7192,-2.6037,0;9.7228,.1162,0;10.2789,-.2069,0;8.8881,-2.6024,0;8.3316,-2.2822,0;8.8918,.1171,0;6.5641,-4.851,0;6.3561,-3.8729,0;6.9492,-4.2579,0;4.3999,-4.2889,0;4.6079,-5.267,0;4.0148,-4.882,0;4.2858,1.0023,0;4.2858,.0023,0;7.3965,.1454,0;7.692,-.497,0;8.6814,.7363,0;7.7435,1.0833,0;5.586,-5.059,0;2.8483,1.7923,0;5.5358,.9353,0;9.0523,1.9319,0;
Duplicates	CHEMBL5188909_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188909_t0.sdf