CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194347_p7 (2536958)

Formula C₂₆H₂₈N₅O₂

MW 442.54

InChIKey IAGAFQNVPCUFIP-IKKIENDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.9418

PSA 67.71

MR 136.111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.51301

PM7_Total_Energy_ev -5083.54579

PM7_Electronic_Energy_ev -43781.27571

PM7_Dipole_Debye 23.15602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 471.12

PM7_COSMO_Volue_cubic_ang 533.2

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 6.758

PM7_Global_Hardness_ev 3.379

PM7_Global_Softness_ev 0.2959455460195324

PM7_Chemical_Potential_ev -7.277

PM7_Electronigativity_ev 7.277

PM7_Back_Donation_Energy_ev -0.84475

PM7_Electrophilicity_ev 7.835858094110684

OPENEYE_Name 6-(4-benzyloxyphenyl)-4-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CC[NH+](CC5)C6COC6

Canonical_SMILES O1CC(C1)[NH+]1CCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C26H27N5O2/c1-2-4-19(5-3-1)15-33-22-8-6-20(7-9-22)24-14-23-25(29-24)27-18-28-26(23)31-12-10-30(11-13-31)21-16-32-17-21/h1-9,14,18,21H,10-13,15-17H2,(H,27,28,29)/p+1/fC26H28N5O2/h29-30H/q+1

InChI_3D 1S/C26H27N5O2/c1-2-4-19(5-3-1)15-33-22-8-6-20(7-9-22)24-14-23-25(29-24)27-18-28-26(23)31-12-10-30(11-13-31)21-16-32-17-21/h1-9,14,18,21H,10-13,15-17H2,(H,27,28,29)/p+1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,21,22,19,20,10,26,23,24,11,14,13,25,15,12,16,17,18,27,28,29,31,30,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;;;s23s24;s14;d11s17;s11d18;s16s17;s18s19s20;s21s22s25;s23s24;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s29;s31;/rC:6.6074,2.6589,0;7.11,1.7943,0;5.6074,2.6617,0;2.0894,.053,0;2.0896,-1.682,0;6.6074,.9237,0;5.1048,1.7911,0;3.0946,.053,0;3.0948,-1.682,0;;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;5.6023,.9177,0;3.6024,-.8144,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9584,1.6945,0;-2.6932,1.6945,0;-.9584,2.6996,0;-2.6932,2.6996,0;-.0541,5.3102,0;-1.4631,5.1897,0;-.6983,4.5455,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.8258,3.2071,0;-.8189,5.9545,0;4.6024,-.8144,0;6.8574,3.0919,0;7.61,1.795,0;5.358,3.0951,0;1.8388,.4856,0;1.8389,-2.1147,0;6.8587,.4915,0;4.6048,1.7926,0;3.3433,.4868,0;3.3435,-2.1157,0;.1545,.4755,0;-3.1265,-1.5674,0;-.7883,1.2243,0;-.4659,1.7809,0;-3.1857,1.7809,0;-2.8633,1.2243,0;-.4662,2.6118,0;-.7856,3.1688,0;-2.866,3.1688,0;-3.1854,2.6118,0;.3283,4.9881,0;.268,5.6926,0;-1.8455,5.5118,0;-1.7852,4.8073,0;-.3159,4.2234,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-2.1479,3.5895,0;

Duplicates CHEMBL5194347_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194347_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194347_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194347_p7.sdf

Formula	C₂₆H₂₈N₅O₂
MW	442.54
InChIKey	IAGAFQNVPCUFIP-IKKIENDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.9418
PSA	67.71
MR	136.111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.51301
PM7_Total_Energy_ev	-5083.54579
PM7_Electronic_Energy_ev	-43781.27571
PM7_Dipole_Debye	23.15602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	471.12
PM7_COSMO_Volue_cubic_ang	533.2
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	6.758
PM7_Global_Hardness_ev	3.379
PM7_Global_Softness_ev	0.2959455460195324
PM7_Chemical_Potential_ev	-7.277
PM7_Electronigativity_ev	7.277
PM7_Back_Donation_Energy_ev	-0.84475
PM7_Electrophilicity_ev	7.835858094110684
OPENEYE_Name	6-(4-benzyloxyphenyl)-4-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CC[NH+](CC5)C6COC6
Canonical_SMILES	O1CC(C1)[NH+]1CCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C26H27N5O2/c1-2-4-19(5-3-1)15-33-22-8-6-20(7-9-22)24-14-23-25(29-24)27-18-28-26(23)31-12-10-30(11-13-31)21-16-32-17-21/h1-9,14,18,21H,10-13,15-17H2,(H,27,28,29)/p+1/fC26H28N5O2/h29-30H/q+1
InChI_3D	1S/C26H27N5O2/c1-2-4-19(5-3-1)15-33-22-8-6-20(7-9-22)24-14-23-25(29-24)27-18-28-26(23)31-12-10-30(11-13-31)21-16-32-17-21/h1-9,14,18,21H,10-13,15-17H2,(H,27,28,29)/p+1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,21,22,19,20,10,26,23,24,11,14,13,25,15,12,16,17,18,27,28,29,31,30,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;;;s23s24;s14;d11s17;s11d18;s16s17;s18s19s20;s21s22s25;s23s24;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s29;s31;/rC:6.6074,2.6589,0;7.11,1.7943,0;5.6074,2.6617,0;2.0894,.053,0;2.0896,-1.682,0;6.6074,.9237,0;5.1048,1.7911,0;3.0946,.053,0;3.0948,-1.682,0;;-2.6938,-1.3168,0;-.9578,-.311,0;1.592,-.8145,0;5.6023,.9177,0;3.6024,-.8144,0;.592,-.8146,0;-.9578,-1.3181,0;-1.8258,.1969,0;-.9584,1.6945,0;-2.6932,1.6945,0;-.9584,2.6996,0;-2.6932,2.6996,0;-.0541,5.3102,0;-1.4631,5.1897,0;-.6983,4.5455,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.8258,3.2071,0;-.8189,5.9545,0;4.6024,-.8144,0;6.8574,3.0919,0;7.61,1.795,0;5.358,3.0951,0;1.8388,.4856,0;1.8389,-2.1147,0;6.8587,.4915,0;4.6048,1.7926,0;3.3433,.4868,0;3.3435,-2.1157,0;.1545,.4755,0;-3.1265,-1.5674,0;-.7883,1.2243,0;-.4659,1.7809,0;-3.1857,1.7809,0;-2.8633,1.2243,0;-.4662,2.6118,0;-.7856,3.1688,0;-2.866,3.1688,0;-3.1854,2.6118,0;.3283,4.9881,0;.268,5.6926,0;-1.8455,5.5118,0;-1.7852,4.8073,0;-.3159,4.2234,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-2.1479,3.5895,0;
Duplicates	CHEMBL5194347_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194347_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194347_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194347_p7.sdf