CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186826 (2528692)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey ZNSGJYNUXQQBIZ-TXSGWPFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 2.2517

PSA 85.86

MR 78.7069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.17863

PM7_Total_Energy_ev -3147.35884

PM7_Electronic_Energy_ev -21582.9673

PM7_Dipole_Debye 3.11745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.072

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 295.01

PM7_COSMO_Volue_cubic_ang 314.28

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.072

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.1195

PM7_Electronigativity_ev 4.1195

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 2.146778020240354

OPENEYE_Name 2-[(2-anilino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol

SMILES c1ccc(cc1)Nc2nc3c(cc[nH]3)c(n2)NCCO

Canonical_SMILES OCCNc1nc(Nc2ccccc2)nc2c1cc[nH]2

InChI 1/C14H15N5O/c20-9-8-16-13-11-6-7-15-12(11)18-14(19-13)17-10-4-2-1-3-5-10/h1-7,20H,8-9H2,(H3,15,16,17,18,19)/f/h15-17H

InChI_3D 1S/C14H15N5O/c20-9-8-16-13-11-6-7-15-12(11)18-14(19-13)17-10-4-2-1-3-5-10/h1-7,20H,8-9H2,(H3,15,16,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,14,9,8,10,11,12,17,19,18,15,16,20/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;;;s13;s10d12;d11s12;s7s10;s9s12;s11s13;s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s17;s18;s19;s20;/rC:-6.1683,-.3165,0;-5.3044,.1873,0;-6.1698,-1.3165,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-2.6918,1.6969,0;-3.5579,2.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5591,-1.818,0;-1.8258,1.1969,0;-4.4239,2.6969,0;-6.6017,-.0671,0;-5.3058,.6873,0;-6.6028,-1.5665,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;1.092,-.8146,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-3.8079,1.7639,0;-3.3079,2.6299,0;.1545,-2.1049,0;-3.5584,-2.318,0;-1.3928,1.4469,0;-4.8569,2.4469,0;

Duplicates CHEMBL5186826

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186826.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186826.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186826.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	ZNSGJYNUXQQBIZ-TXSGWPFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	2.2517
PSA	85.86
MR	78.7069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.17863
PM7_Total_Energy_ev	-3147.35884
PM7_Electronic_Energy_ev	-21582.9673
PM7_Dipole_Debye	3.11745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.072
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	295.01
PM7_COSMO_Volue_cubic_ang	314.28
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.072
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.1195
PM7_Electronigativity_ev	4.1195
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	2.146778020240354
OPENEYE_Name	2-[(2-anilino-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILES	c1ccc(cc1)Nc2nc3c(cc[nH]3)c(n2)NCCO
Canonical_SMILES	OCCNc1nc(Nc2ccccc2)nc2c1cc[nH]2
InChI	1/C14H15N5O/c20-9-8-16-13-11-6-7-15-12(11)18-14(19-13)17-10-4-2-1-3-5-10/h1-7,20H,8-9H2,(H3,15,16,17,18,19)/f/h15-17H
InChI_3D	1S/C14H15N5O/c20-9-8-16-13-11-6-7-15-12(11)18-14(19-13)17-10-4-2-1-3-5-10/h1-7,20H,8-9H2,(H3,15,16,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,14,9,8,10,11,12,17,19,18,15,16,20/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;d8;s8;;;s13;s10d12;d11s12;s7s10;s9s12;s11s13;s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s17;s18;s19;s20;/rC:-6.1683,-.3165,0;-5.3044,.1873,0;-6.1698,-1.3165,0;-4.4332,-.3141,0;-5.2986,-1.8179,0;;.592,-.8146,0;-.9578,-.311,0;-4.4258,-1.3192,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-2.6918,1.6969,0;-3.5579,2.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5591,-1.818,0;-1.8258,1.1969,0;-4.4239,2.6969,0;-6.6017,-.0671,0;-5.3058,.6873,0;-6.6028,-1.5665,0;-4.0013,-.0622,0;-5.2994,-2.3179,0;.1545,.4755,0;1.092,-.8146,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-3.8079,1.7639,0;-3.3079,2.6299,0;.1545,-2.1049,0;-3.5584,-2.318,0;-1.3928,1.4469,0;-4.8569,2.4469,0;
Duplicates	CHEMBL5186826
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186826.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186826.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186826.sdf