CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193008 (2535461)

Formula C₁₉H₁₆N₄O₂

MW 332.36

InChIKey HDXFOBVPURMZAV-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.5754

PSA 72.06

MR 96.4404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.28289

PM7_Total_Energy_ev -3882.95336

PM7_Electronic_Energy_ev -28337.39612

PM7_Dipole_Debye 1.55811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 351.99

PM7_COSMO_Volue_cubic_ang 383.93

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 2.5943346386731605

OPENEYE_Name ~{N}-[4-(2-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)OC

Canonical_SMILES COc1ccccc1Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C19H16N4O2/c1-24-16-4-2-3-5-17(16)25-14-8-6-13(7-9-14)23-19-15-10-11-20-18(15)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)/f/h20,23H

InChI_3D 1S/C19H16N4O2/c1-24-16-4-2-3-5-17(16)25-14-8-6-13(7-9-14)23-19-15-10-11-20-18(15)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)

AuxInfo 1/1/N:19,2,1,6,5,3,4,7,8,9,10,11,13,14,12,16,15,17,18,22,20,21,23,25,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s9;s3d4;s7d8;d5;d6s15;d12;s12;;d11s17;s11d18;s10s17;s13s18;s14s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:-5.0764,6.0772,0;-5.9395,6.5822,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-5.0764,5.0771,0;-6.8115,6.0822,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-6.8204,5.0771,0;-.9578,-1.3181,0;-1.8258,.1969,0;-7.6908,3.5797,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-7.6879,4.5797,0;-4.6426,6.3259,0;-5.9373,7.0822,0;-2.2555,2.9463,0;-3.5557,.6944,0;-4.6438,4.8265,0;-7.243,6.3348,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.1908,3.5782,0;-8.1908,3.5811,0;-7.6923,3.0797,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5193008

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193008.sdf

Formula	C₁₉H₁₆N₄O₂
MW	332.36
InChIKey	HDXFOBVPURMZAV-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.5754
PSA	72.06
MR	96.4404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.28289
PM7_Total_Energy_ev	-3882.95336
PM7_Electronic_Energy_ev	-28337.39612
PM7_Dipole_Debye	1.55811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	351.99
PM7_COSMO_Volue_cubic_ang	383.93
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	2.5943346386731605
OPENEYE_Name	~{N}-[4-(2-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)OC
Canonical_SMILES	COc1ccccc1Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C19H16N4O2/c1-24-16-4-2-3-5-17(16)25-14-8-6-13(7-9-14)23-19-15-10-11-20-18(15)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)/f/h20,23H
InChI_3D	1S/C19H16N4O2/c1-24-16-4-2-3-5-17(16)25-14-8-6-13(7-9-14)23-19-15-10-11-20-18(15)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)
AuxInfo	1/1/N:19,2,1,6,5,3,4,7,8,9,10,11,13,14,12,16,15,17,18,22,20,21,23,25,24/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;d9;;s9;s3d4;s7d8;d5;d6s15;d12;s12;;d11s17;s11d18;s10s17;s13s18;s14s15;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:-5.0764,6.0772,0;-5.9395,6.5822,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-5.0764,5.0771,0;-6.8115,6.0822,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-6.8204,5.0771,0;-.9578,-1.3181,0;-1.8258,.1969,0;-7.6908,3.5797,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-7.6879,4.5797,0;-4.6426,6.3259,0;-5.9373,7.0822,0;-2.2555,2.9463,0;-3.5557,.6944,0;-4.6438,4.8265,0;-7.243,6.3348,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.1908,3.5782,0;-8.1908,3.5811,0;-7.6923,3.0797,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5193008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193008.sdf