CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189783 (2531905)

Formula C₂₅H₂₆N₄O₂

MW 414.51

InChIKey AHIXKZBOCCYYIP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.6201

PSA 74.27

MR 125.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.54316

PM7_Total_Energy_ev -4756.04972

PM7_Electronic_Energy_ev -39849.31807

PM7_Dipole_Debye 5.44136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 443.67

PM7_COSMO_Volue_cubic_ang 502.62

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.5049492636610258

OPENEYE_Name 1-[6-(4-benzyloxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-piperidin-4-ol

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCC(CC5)(C)O

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

InChI 1/C25H26N4O2/c1-25(30)11-13-29(14-12-25)24-21-15-22(28-23(21)26-17-27-24)19-7-9-20(10-8-19)31-16-18-5-3-2-4-6-18/h2-10,15,17,30H,11-14,16H2,1H3,(H,26,27,28)/f/h28H

InChI_3D 1S/C25H26N4O2/c1-25(30)11-13-29(14-12-25)24-21-15-22(28-23(21)26-17-27-24)19-7-9-20(10-8-19)31-16-18-5-3-2-4-6-18/h2-10,15,17,30H,11-14,16H2,1H3,(H,26,27,28)

AuxInfo 1/1/N:24,1,2,3,6,7,4,5,8,9,19,20,21,22,10,25,11,14,13,15,12,16,17,18,23,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;s19s20;s23;s14;d11s17;s11d18;s16s17;s18s21s22;s23;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s28;s30;/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;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-1.8258,3.2073,0;-2.9494,4.549,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.7022,4.549,0;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;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-3.3327,4.2279,0;-3.2704,4.9323,0;-2.566,4.87,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-.8737,5.0186,0;

Duplicates CHEMBL5189783

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189783.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189783.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189783.sdf

Formula	C₂₅H₂₆N₄O₂
MW	414.51
InChIKey	AHIXKZBOCCYYIP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.6201
PSA	74.27
MR	125.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.54316
PM7_Total_Energy_ev	-4756.04972
PM7_Electronic_Energy_ev	-39849.31807
PM7_Dipole_Debye	5.44136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	443.67
PM7_COSMO_Volue_cubic_ang	502.62
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.5049492636610258
OPENEYE_Name	1-[6-(4-benzyloxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-piperidin-4-ol
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CCC(CC5)(C)O
Canonical_SMILES	CC1(O)CCN(CC1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C25H26N4O2/c1-25(30)11-13-29(14-12-25)24-21-15-22(28-23(21)26-17-27-24)19-7-9-20(10-8-19)31-16-18-5-3-2-4-6-18/h2-10,15,17,30H,11-14,16H2,1H3,(H,26,27,28)/f/h28H
InChI_3D	1S/C25H26N4O2/c1-25(30)11-13-29(14-12-25)24-21-15-22(28-23(21)26-17-27-24)19-7-9-20(10-8-19)31-16-18-5-3-2-4-6-18/h2-10,15,17,30H,11-14,16H2,1H3,(H,26,27,28)
AuxInfo	1/1/N:24,1,2,3,6,7,4,5,8,9,19,20,21,22,10,25,11,14,13,15,12,16,17,18,23,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;;s19;s20;s19s20;s23;s14;d11s17;s11d18;s16s17;s18s21s22;s23;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s28;s30;/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;-.9583,2.7098,0;-2.6933,2.7098,0;-.9583,1.7046,0;-2.6933,1.7046,0;-1.8258,3.2073,0;-2.9494,4.549,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.7022,4.549,0;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;-.7882,3.18,0;-.4658,2.6235,0;-3.1858,2.6235,0;-2.8634,3.18,0;-.4661,1.7924,0;-.7854,1.2354,0;-2.8662,1.2354,0;-3.1855,1.7924,0;-3.3327,4.2279,0;-3.2704,4.9323,0;-2.566,4.87,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-.8737,5.0186,0;
Duplicates	CHEMBL5189783
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189783.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189783.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189783.sdf