CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196933_p7 (2539781)

Formula C₂₇H₃₁FN₇O

MW 488.59

InChIKey RIJUCCOLHSAZPO-RJMKDHFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.7611

PSA 73.4

MR 144.691

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.11617

PM7_Total_Energy_ev -5790.39971

PM7_Electronic_Energy_ev -56550.85539

PM7_Dipole_Debye 21.74965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.273

PM7_LUMO_Energy_ev -3.902

PM7_COSMO_Area_square_ang 472.2

PM7_COSMO_Volue_cubic_ang 592.94

PM7_Electron_Affinity_ev 3.902

PM7_Ionization_Energy_ev 11.273

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -7.5875

PM7_Electronigativity_ev 7.5875

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 7.810359008275675

OPENEYE_Name 2-ethoxy-8-(5-fluoro-3-pyridyl)-6-methyl-9-[[4-[[(1~{S},2~{R},4~{S},5~{R})-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine

SMILES c1cc(ccc1Cn2c3c(c(nc(n3)OCC)C)nc2c4cc(cnc4)F)C[NH+]5CC6CC5CN6C

Canonical_SMILES CCOc1nc(C)c2c(n1)n(Cc1ccc(cc1)C[N@@H+]1C[C@@H]3C[C@H]1CN3C)c(n2)c1cncc(c1)F

InChI 1/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/p+1/fC27H31FN7O/h34H/q+1

InChI_3D 1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/p+1/t22-,23-/m0/s1

AuxInfo 1/1/N:23,22,24,27,3,4,1,2,5,17,6,7,26,25,18,19,13,10,9,8,12,21,20,11,15,14,16,36,28,30,29,31,33,34,32,35/E:(5,6)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s3d4;;s5d7;d11;s11;s8;;;;;s17s18;s17s19;s13;;;s9;s10;s23;d6s7;s11d15;s13d16;d14s16;s14s15s25;s18s21s24;s19s20s26;s16s27;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s34;/rC:3.4225,-3.9336,0;1.7724,-4.4696,0;3.7331,-4.8896,0;2.083,-5.4257,0;3.9191,-1.8767,0;3.9216,-.1416,0;5.423,-1.0112,0;3.4178,-1.0114,0;2.4437,-3.7284,0;3.0649,-5.6405,0;.868,-.5079,0;4.9191,-1.881,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;3.58,-9.6247,0;4.1556,-9.9965,0;2.9062,-8.3956,0;4.5444,-9.0557,0;2.5297,-9.3496,0;0,1,0;-1.7305,-4.0149,0;2.7728,-11.0634,0;2.1348,-2.7774,0;3.3739,-6.5915,0;-1.7319,-3.0149,0;4.9267,-.1371,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;3.1472,-10.1362,0;3.9146,-8.2559,0;-1.7333,-2.0149,0;5.4167,-2.7485,0;3.7566,-3.5615,0;1.2835,-4.3649,0;4.2225,-4.9921,0;1.7473,-5.7962,0;3.6685,-2.3094,0;3.6709,.291,0;5.923,-1.0134,0;3.9364,-9.9753,0;3.333,-10.0594,0;4.6441,-10.1034,0;4.1362,-10.4961,0;2.4166,-8.2939,0;2.923,-7.8959,0;5.0397,-8.9871,0;2.0349,-9.4218,0;-.5,1,0;.5,1,0;0,1.5,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.7298,-4.5149,0;3.2364,-11.2506,0;2.3092,-10.8762,0;2.5856,-11.527,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.8494,-6.4371,0;2.8983,-6.746,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;4.3556,-8.0203,0;

Duplicates CHEMBL5196933_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196933_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196933_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196933_p7.sdf

Formula	C₂₇H₃₁FN₇O
MW	488.59
InChIKey	RIJUCCOLHSAZPO-RJMKDHFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.7611
PSA	73.4
MR	144.691
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.11617
PM7_Total_Energy_ev	-5790.39971
PM7_Electronic_Energy_ev	-56550.85539
PM7_Dipole_Debye	21.74965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.273
PM7_LUMO_Energy_ev	-3.902
PM7_COSMO_Area_square_ang	472.2
PM7_COSMO_Volue_cubic_ang	592.94
PM7_Electron_Affinity_ev	3.902
PM7_Ionization_Energy_ev	11.273
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-7.5875
PM7_Electronigativity_ev	7.5875
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	7.810359008275675
OPENEYE_Name	2-ethoxy-8-(5-fluoro-3-pyridyl)-6-methyl-9-[[4-[[(1~{S},2~{R},4~{S},5~{R})-5-methyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
SMILES	c1cc(ccc1Cn2c3c(c(nc(n3)OCC)C)nc2c4cc(cnc4)F)C[NH+]5CC6CC5CN6C
Canonical_SMILES	CCOc1nc(C)c2c(n1)n(Cc1ccc(cc1)C[N@@H+]1C[C@@H]3C[C@H]1CN3C)c(n2)c1cncc(c1)F
InChI	1/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/p+1/fC27H31FN7O/h34H/q+1
InChI_3D	1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/p+1/t22-,23-/m0/s1
AuxInfo	1/1/N:23,22,24,27,3,4,1,2,5,17,6,7,26,25,18,19,13,10,9,8,12,21,20,11,15,14,16,36,28,30,29,31,33,34,32,35/E:(5,6)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s3d4;;s5d7;d11;s11;s8;;;;;s17s18;s17s19;s13;;;s9;s10;s23;d6s7;s11d15;s13d16;d14s16;s14s15s25;s18s21s24;s19s20s26;s16s27;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s34;/rC:3.4225,-3.9336,0;1.7724,-4.4696,0;3.7331,-4.8896,0;2.083,-5.4257,0;3.9191,-1.8767,0;3.9216,-.1416,0;5.423,-1.0112,0;3.4178,-1.0114,0;2.4437,-3.7284,0;3.0649,-5.6405,0;.868,-.5079,0;4.9191,-1.881,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;3.58,-9.6247,0;4.1556,-9.9965,0;2.9062,-8.3956,0;4.5444,-9.0557,0;2.5297,-9.3496,0;0,1,0;-1.7305,-4.0149,0;2.7728,-11.0634,0;2.1348,-2.7774,0;3.3739,-6.5915,0;-1.7319,-3.0149,0;4.9267,-.1371,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;3.1472,-10.1362,0;3.9146,-8.2559,0;-1.7333,-2.0149,0;5.4167,-2.7485,0;3.7566,-3.5615,0;1.2835,-4.3649,0;4.2225,-4.9921,0;1.7473,-5.7962,0;3.6685,-2.3094,0;3.6709,.291,0;5.923,-1.0134,0;3.9364,-9.9753,0;3.333,-10.0594,0;4.6441,-10.1034,0;4.1362,-10.4961,0;2.4166,-8.2939,0;2.923,-7.8959,0;5.0397,-8.9871,0;2.0349,-9.4218,0;-.5,1,0;.5,1,0;0,1.5,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.7298,-4.5149,0;3.2364,-11.2506,0;2.3092,-10.8762,0;2.5856,-11.527,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.8494,-6.4371,0;2.8983,-6.746,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;4.3556,-8.0203,0;
Duplicates	CHEMBL5196933_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196933_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196933_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196933_p7.sdf