CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187591 (2529510)

Formula C₁₉H₂₄N₆O₂

MW 368.44

InChIKey NBBALYUYLMRYJQ-WAVZXACUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.4588

PSA 136.1

MR 103.739

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.06816

PM7_Total_Energy_ev -4365.47008

PM7_Electronic_Energy_ev -35525.07663

PM7_Dipole_Debye 5.55606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 388.25

PM7_COSMO_Volue_cubic_ang 440.12

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.2201781530185296

OPENEYE_Name (1~{R},2~{S},3~{R},5~{S})-3-[3-(6-amino-2-pyridyl)propyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

SMILES c1cc(nc(c1)N)CCCC2CC(C(C2O)O)n3ccc4c3ncnc4N

Canonical_SMILES Nc1cccc(n1)CCC[C@@H]1C[C@@H]([C@H]([C@H]1O)O)n1ccc2c1ncnc2N

InChI 1/C19H24N6O2/c20-15-6-2-5-12(24-15)4-1-3-11-9-14(17(27)16(11)26)25-8-7-13-18(21)22-10-23-19(13)25/h2,5-8,10-11,14,16-17,26-27H,1,3-4,9H2,(H2,20,24)(H2,21,22,23)/f/h20-21H2

InChI_3D 1S/C19H24N6O2/c20-15-6-2-5-12(24-15)4-1-3-11-9-14(17(27)16(11)26)25-8-7-13-18(21)22-10-23-19(13)25/h2,5-8,10-11,14,16-17,26-27H,1,3-4,9H2,(H2,20,24)(H2,21,22,23)/t11-,14+,16+,17-/m1/s1

AuxInfo 1/1/N:19,1,18,17,2,3,4,5,12,6,13,8,7,14,10,15,16,11,9,24,25,21,20,22,23,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s4;s2;d7;d3;s7;;s12;s12;s13;s14s15;s8;s13;s17s18;d6s9;s6d11;d8s10;s5s9s14;s10;s11;s15;s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s24;s24;s25;s25;s26;s27;/rC:-1.6479,-10.7122,0;-1.3387,-9.7612,0;-2.6248,-10.9257,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.0134,-9.0161,0;-.9578,-1.3181,0;-3.2995,-10.1806,0;-1.8258,.1969,0;-.4386,-3.5028,0;-.5448,-4.4988,0;.5407,-3.2938,0;.373,-4.9069,0;1.0391,-4.1607,0;-1.7042,-8.0651,0;-1.0859,-6.163,0;-1.395,-7.1141,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-2.9972,-9.222,0;0,-1.6294,0;-4.2765,-10.3941,0;-1.8258,1.1969,0;1.7919,-5.9313,0;2.4547,-3.1318,0;-1.3123,-11.0829,0;-.8498,-9.6566,0;-2.7773,-11.4019,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.9386,-3.5025,0;-.4909,-3.0055,0;-1.0338,-4.3944,0;.9977,-3.0908,0;.1238,-5.3404,0;1.3745,-4.5316,0;-2.1797,-7.9105,0;-1.2287,-8.2196,0;-.6104,-6.3176,0;-1.5614,-6.0085,0;-1.8705,-6.9595,0;-.9195,-7.2686,0;-4.6131,-10.0244,0;-4.4282,-10.8705,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.7411,-6.4287,0;2.9115,-3.3351,0;

Duplicates CHEMBL5187591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187591.sdf

Formula	C₁₉H₂₄N₆O₂
MW	368.44
InChIKey	NBBALYUYLMRYJQ-WAVZXACUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.4588
PSA	136.1
MR	103.739
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.06816
PM7_Total_Energy_ev	-4365.47008
PM7_Electronic_Energy_ev	-35525.07663
PM7_Dipole_Debye	5.55606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	388.25
PM7_COSMO_Volue_cubic_ang	440.12
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.2201781530185296
OPENEYE_Name	(1~{R},2~{S},3~{R},5~{S})-3-[3-(6-amino-2-pyridyl)propyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILES	c1cc(nc(c1)N)CCCC2CC(C(C2O)O)n3ccc4c3ncnc4N
Canonical_SMILES	Nc1cccc(n1)CCC[C@@H]1C[C@@H]([C@H]([C@H]1O)O)n1ccc2c1ncnc2N
InChI	1/C19H24N6O2/c20-15-6-2-5-12(24-15)4-1-3-11-9-14(17(27)16(11)26)25-8-7-13-18(21)22-10-23-19(13)25/h2,5-8,10-11,14,16-17,26-27H,1,3-4,9H2,(H2,20,24)(H2,21,22,23)/f/h20-21H2
InChI_3D	1S/C19H24N6O2/c20-15-6-2-5-12(24-15)4-1-3-11-9-14(17(27)16(11)26)25-8-7-13-18(21)22-10-23-19(13)25/h2,5-8,10-11,14,16-17,26-27H,1,3-4,9H2,(H2,20,24)(H2,21,22,23)/t11-,14+,16+,17-/m1/s1
AuxInfo	1/1/N:19,1,18,17,2,3,4,5,12,6,13,8,7,14,10,15,16,11,9,24,25,21,20,22,23,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s4;s2;d7;d3;s7;;s12;s12;s13;s14s15;s8;s13;s17s18;d6s9;s6d11;d8s10;s5s9s14;s10;s11;s15;s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s24;s24;s25;s25;s26;s27;/rC:-1.6479,-10.7122,0;-1.3387,-9.7612,0;-2.6248,-10.9257,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.0134,-9.0161,0;-.9578,-1.3181,0;-3.2995,-10.1806,0;-1.8258,.1969,0;-.4386,-3.5028,0;-.5448,-4.4988,0;.5407,-3.2938,0;.373,-4.9069,0;1.0391,-4.1607,0;-1.7042,-8.0651,0;-1.0859,-6.163,0;-1.395,-7.1141,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-2.9972,-9.222,0;0,-1.6294,0;-4.2765,-10.3941,0;-1.8258,1.1969,0;1.7919,-5.9313,0;2.4547,-3.1318,0;-1.3123,-11.0829,0;-.8498,-9.6566,0;-2.7773,-11.4019,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.9386,-3.5025,0;-.4909,-3.0055,0;-1.0338,-4.3944,0;.9977,-3.0908,0;.1238,-5.3404,0;1.3745,-4.5316,0;-2.1797,-7.9105,0;-1.2287,-8.2196,0;-.6104,-6.3176,0;-1.5614,-6.0085,0;-1.8705,-6.9595,0;-.9195,-7.2686,0;-4.6131,-10.0244,0;-4.4282,-10.8705,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.7411,-6.4287,0;2.9115,-3.3351,0;
Duplicates	CHEMBL5187591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187591.sdf