CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196033 (2538795)

Formula C₁₉H₁₆N₄O₂

MW 332.36

InChIKey XIEWTQJQTFHQIK-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 2.75

logP 4.5754

PSA 72.06

MR 96.4404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.53296

PM7_Total_Energy_ev -3883.20237

PM7_Electronic_Energy_ev -28340.80623

PM7_Dipole_Debye 4.92428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 352.18

PM7_COSMO_Volue_cubic_ang 383.21

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 2.7583223064853555

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

SMILES c1cc(cc(c1)OC)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3

Canonical_SMILES COc1cccc(c1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

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

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

AuxInfo 1/1/N:19,1,5,4,2,3,6,7,8,10,9,11,13,14,16,15,12,17,18,22,20,21,23,25,24/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;d8;;s8;s2d3;s6d7;s4d9;d5s9;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:-4.4292,5.7034,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-4.4336,4.7034,0;-5.299,6.2073,0;-3.5595,3.1995,0;-4.427,1.697,0;;-6.1687,4.706,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.2989,4.2021,0;-6.1732,5.7111,0;-.9578,-1.3181,0;-1.8258,.1969,0;-7.037,7.2124,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-7.0385,6.2124,0;-3.9955,5.9521,0;-2.2555,2.9463,0;-3.5557,.6944,0;-4.0009,4.4527,0;-5.2968,6.7073,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;-6.6013,4.4553,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.537,7.2131,0;-6.537,7.2116,0;-7.0363,7.7124,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5196033

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196033.sdf

Formula	C₁₉H₁₆N₄O₂
MW	332.36
InChIKey	XIEWTQJQTFHQIK-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	2.75
logP	4.5754
PSA	72.06
MR	96.4404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.53296
PM7_Total_Energy_ev	-3883.20237
PM7_Electronic_Energy_ev	-28340.80623
PM7_Dipole_Debye	4.92428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	352.18
PM7_COSMO_Volue_cubic_ang	383.21
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	2.7583223064853555
OPENEYE_Name	~{N}-[4-(3-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)OC)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	COc1cccc(c1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C19H16N4O2/c1-24-15-3-2-4-16(11-15)25-14-7-5-13(6-8-14)23-19-17-9-10-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)/f/h20,23H
InChI_3D	1S/C19H16N4O2/c1-24-15-3-2-4-16(11-15)25-14-7-5-13(6-8-14)23-19-17-9-10-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)
AuxInfo	1/1/N:19,1,5,4,2,3,6,7,8,10,9,11,13,14,16,15,12,17,18,22,20,21,23,25,24/E:(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;d8;;s8;s2d3;s6d7;s4d9;d5s9;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:-4.4292,5.7034,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-4.4336,4.7034,0;-5.299,6.2073,0;-3.5595,3.1995,0;-4.427,1.697,0;;-6.1687,4.706,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.2989,4.2021,0;-6.1732,5.7111,0;-.9578,-1.3181,0;-1.8258,.1969,0;-7.037,7.2124,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.2989,3.2021,0;-7.0385,6.2124,0;-3.9955,5.9521,0;-2.2555,2.9463,0;-3.5557,.6944,0;-4.0009,4.4527,0;-5.2968,6.7073,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;-6.6013,4.4553,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.537,7.2131,0;-6.537,7.2116,0;-7.0363,7.7124,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5196033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196033.sdf