CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198629 (2541558)

Formula C₁₆H₁₇N₅O

MW 295.34

InChIKey SMKPWJBLIPNVLE-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.6761

PSA 66.07

MR 89.1594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.20038

PM7_Total_Energy_ev -3419.4616

PM7_Electronic_Energy_ev -24271.63158

PM7_Dipole_Debye 3.35094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.769

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 317.03

PM7_COSMO_Volue_cubic_ang 343.57

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 7.769

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -4.1535

PM7_Electronigativity_ev 4.1535

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 2.3857782118655786

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

SMILES c1cc(ccc1N2CCOCC2)Nc3c4cc[nH]c4ncn3

Canonical_SMILES O1CCN(CC1)c1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C16H17N5O/c1-3-13(21-7-9-22-10-8-21)4-2-12(1)20-16-14-5-6-17-15(14)18-11-19-16/h1-6,11H,7-10H2,(H2,17,18,19,20)/f/h17,20H

InChI_3D 1S/C16H17N5O/c1-3-13(21-7-9-22-10-8-21)4-2-12(1)20-16-14-5-6-17-15(14)18-11-19-16/h1-6,11H,7-10H2,(H2,17,18,19,20)

AuxInfo 1/1/N:3,4,1,2,5,6,13,14,15,16,7,10,9,8,11,12,19,17,18,21,20,22/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;d7s11;s7d12;s6s11;s9s13s14;s10s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.296,4.2021,0;-6.1635,2.6996,0;-6.1665,4.7047,0;-7.034,3.2022,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-5.2989,3.2021,0;-1.8258,1.1969,0;-7.04,4.2073,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.8038,4.1143,0;-5.1245,4.6718,0;-6.4845,2.3162,0;-5.8414,2.3172,0;-5.8444,5.0871,0;-6.4864,5.089,0;-7.5268,3.2871,0;-7.2041,2.732,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5198629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198629.sdf

Formula	C₁₆H₁₇N₅O
MW	295.34
InChIKey	SMKPWJBLIPNVLE-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.6761
PSA	66.07
MR	89.1594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.20038
PM7_Total_Energy_ev	-3419.4616
PM7_Electronic_Energy_ev	-24271.63158
PM7_Dipole_Debye	3.35094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.769
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	317.03
PM7_COSMO_Volue_cubic_ang	343.57
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	7.769
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-4.1535
PM7_Electronigativity_ev	4.1535
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	2.3857782118655786
OPENEYE_Name	~{N}-(4-morpholinophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1N2CCOCC2)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	O1CCN(CC1)c1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C16H17N5O/c1-3-13(21-7-9-22-10-8-21)4-2-12(1)20-16-14-5-6-17-15(14)18-11-19-16/h1-6,11H,7-10H2,(H2,17,18,19,20)/f/h17,20H
InChI_3D	1S/C16H17N5O/c1-3-13(21-7-9-22-10-8-21)4-2-12(1)20-16-14-5-6-17-15(14)18-11-19-16/h1-6,11H,7-10H2,(H2,17,18,19,20)
AuxInfo	1/1/N:3,4,1,2,5,6,13,14,15,16,7,10,9,8,11,12,19,17,18,21,20,22/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;;;s13;s14;d7s11;s7d12;s6s11;s9s13s14;s10s12;s15s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s21;/rC:-4.4358,1.7021,0;-3.5683,3.2046,0;-3.5653,1.1995,0;-2.6978,2.702,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-4.4329,2.7021,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-5.296,4.2021,0;-6.1635,2.6996,0;-6.1665,4.7047,0;-7.034,3.2022,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-5.2989,3.2021,0;-1.8258,1.1969,0;-7.04,4.2073,0;-4.8692,1.4527,0;-3.569,3.7046,0;-3.5667,.6995,0;-2.2655,2.9533,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.8038,4.1143,0;-5.1245,4.6718,0;-6.4845,2.3162,0;-5.8414,2.3172,0;-5.8444,5.0871,0;-6.4864,5.089,0;-7.5268,3.2871,0;-7.2041,2.732,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5198629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198629.sdf