CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197197 (2540053)

Formula C₂₃H₂₁N₅O₂

MW 399.45

InChIKey DXEWHDVMGXBJJY-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.5339

PSA 83.14

MR 121.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.76259

PM7_Total_Energy_ev -4628.73567

PM7_Electronic_Energy_ev -36825.91338

PM7_Dipole_Debye 2.36487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 420.97

PM7_COSMO_Volue_cubic_ang 464.4

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.5312703884744017

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

SMILES c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CC(=O)NCC5

Canonical_SMILES O=C1NCCN(C1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1

InChI 1/C23H21N5O2/c29-21-13-28(11-10-24-21)23-19-12-20(27-22(19)25-15-26-23)17-6-8-18(9-7-17)30-14-16-4-2-1-3-5-16/h1-9,12,15H,10-11,13-14H2,(H,24,29)(H,25,26,27)/f/h24,27H

InChI_3D 1S/C23H21N5O2/c29-21-13-28(11-10-24-21)23-19-12-20(27-22(19)25-15-26-23)17-6-8-18(9-7-17)30-14-16-4-2-1-3-5-16/h1-9,12,15H,10-11,13-14H2,(H,24,29)(H,25,26,27)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,21,22,10,20,23,11,14,13,15,12,16,19,17,18,27,24,25,26,28,29,30/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;s19;;s21;s14;d11s17;s11d18;s16s17;s19s21;s18s20s22;d19;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/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;-.9584,2.7095,0;-.9584,1.7044,0;-2.6932,2.7095,0;-2.6932,1.7044,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,3.2071,0;-1.8258,1.1969,0;-.0931,3.2107,0;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;-.4662,1.7922,0;-.7856,1.2352,0;-3.1857,2.6231,0;-2.8633,3.1797,0;-2.866,1.2352,0;-3.1854,1.7922,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-1.8258,3.7071,0;

Duplicates CHEMBL5197197

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197197.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197197.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197197.sdf

Formula	C₂₃H₂₁N₅O₂
MW	399.45
InChIKey	DXEWHDVMGXBJJY-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.5339
PSA	83.14
MR	121.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.76259
PM7_Total_Energy_ev	-4628.73567
PM7_Electronic_Energy_ev	-36825.91338
PM7_Dipole_Debye	2.36487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	420.97
PM7_COSMO_Volue_cubic_ang	464.4
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.5312703884744017
OPENEYE_Name	(4~{S})-4-[6-(4-benzyloxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one
SMILES	c1ccc(cc1)COc2ccc(cc2)c3cc4c([nH]3)ncnc4N5CC(=O)NCC5
Canonical_SMILES	O=C1NCCN(C1)c1ncnc2c1cc([nH]2)c1ccc(cc1)OCc1ccccc1
InChI	1/C23H21N5O2/c29-21-13-28(11-10-24-21)23-19-12-20(27-22(19)25-15-26-23)17-6-8-18(9-7-17)30-14-16-4-2-1-3-5-16/h1-9,12,15H,10-11,13-14H2,(H,24,29)(H,25,26,27)/f/h24,27H
InChI_3D	1S/C23H21N5O2/c29-21-13-28(11-10-24-21)23-19-12-20(27-22(19)25-15-26-23)17-6-8-18(9-7-17)30-14-16-4-2-1-3-5-16/h1-9,12,15H,10-11,13-14H2,(H,24,29)(H,25,26,27)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,21,22,10,20,23,11,14,13,15,12,16,19,17,18,27,24,25,26,28,29,30/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d6s7;s8d9;d10s13;d12;s12;;s19;;s21;s14;d11s17;s11d18;s16s17;s19s21;s18s20s22;d19;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;/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;-.9584,2.7095,0;-.9584,1.7044,0;-2.6932,2.7095,0;-2.6932,1.7044,0;5.1023,.0517,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,3.2071,0;-1.8258,1.1969,0;-.0931,3.2107,0;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;-.4662,1.7922,0;-.7856,1.2352,0;-3.1857,2.6231,0;-2.8633,3.1797,0;-2.866,1.2352,0;-3.1854,1.7922,0;5.5354,-.1983,0;4.6693,.3017,0;.1545,-2.1049,0;-1.8258,3.7071,0;
Duplicates	CHEMBL5197197
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197197.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197197.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197197.sdf