CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199336 (2542293)

Formula C₂₃H₂₂N₄O₂

MW 386.45

InChIKey VIXFLGXXXRVHGT-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 4.1055

PSA 63.27

MR 116.031

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.90175

PM7_Total_Energy_ev -4455.53639

PM7_Electronic_Energy_ev -35329.83689

PM7_Dipole_Debye 5.23529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 413.52

PM7_COSMO_Volue_cubic_ang 459.31

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 2.6048394906511927

OPENEYE_Name 4-[6-(4-benzyloxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCOCC5

Canonical_SMILES O1CCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C23H22N4O2/c1-2-4-17(5-3-1)15-29-19-8-6-18(7-9-19)21-14-20-22(26-21)24-16-25-23(20)27-10-12-28-13-11-27/h1-9,14,16H,10-13,15H2,(H,24,25,26)/f/h26H

InChI_3D 1S/C23H22N4O2/c1-2-4-17(5-3-1)15-29-19-8-6-18(7-9-19)21-14-20-22(26-21)24-16-25-23(20)27-10-12-28-13-11-27/h1-9,14,16H,10-13,15H2,(H,24,25,26)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,19,20,21,22,10,23,11,14,13,15,12,16,17,18,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;s14;d11s17;s11d18;s16s17;s18s19s20;s21s22;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.8258,3.2073,0;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;-2.8634,1.2242,0;-3.1858,1.7807,0;-.4658,1.7807,0;-.7882,1.2242,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.7854,3.1688,0;-.4661,2.6118,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;

Duplicates CHEMBL5199336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199336.sdf

Formula	C₂₃H₂₂N₄O₂
MW	386.45
InChIKey	VIXFLGXXXRVHGT-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	4.1055
PSA	63.27
MR	116.031
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.90175
PM7_Total_Energy_ev	-4455.53639
PM7_Electronic_Energy_ev	-35329.83689
PM7_Dipole_Debye	5.23529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	413.52
PM7_COSMO_Volue_cubic_ang	459.31
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	2.6048394906511927
OPENEYE_Name	4-[6-(4-benzyloxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCOCC5
Canonical_SMILES	O1CCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C23H22N4O2/c1-2-4-17(5-3-1)15-29-19-8-6-18(7-9-19)21-14-20-22(26-21)24-16-25-23(20)27-10-12-28-13-11-27/h1-9,14,16H,10-13,15H2,(H,24,25,26)/f/h26H
InChI_3D	1S/C23H22N4O2/c1-2-4-17(5-3-1)15-29-19-8-6-18(7-9-19)21-14-20-22(26-21)24-16-25-23(20)27-10-12-28-13-11-27/h1-9,14,16H,10-13,15H2,(H,24,25,26)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,19,20,21,22,10,23,11,14,13,15,12,16,17,18,24,25,26,27,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;s14;d11s17;s11d18;s16s17;s18s19s20;s21s22;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.8258,3.2073,0;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;-2.8634,1.2242,0;-3.1858,1.7807,0;-.4658,1.7807,0;-.7882,1.2242,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.7854,3.1688,0;-.4661,2.6118,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;
Duplicates	CHEMBL5199336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199336.sdf