CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186689 (2528559)

Formula C₁₆H₁₆N₄

MW 264.33

InChIKey QJZGZFUHPKIZOC-UCMAGDEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.6533

PSA 53.6

MR 80.8644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.36216

PM7_Total_Energy_ev -2925.51737

PM7_Electronic_Energy_ev -21004.06498

PM7_Dipole_Debye 4.2879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 288.12

PM7_COSMO_Volue_cubic_ang 313.34

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.5556303116147308

OPENEYE_Name ~{N}-tetralin-5-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc2c(c(c1)Nc3c4cc[nH]c4ncn3)CCCC2

Canonical_SMILES C1CCc2c(C1)c(ccc2)Nc1ncnc2c1cc[nH]2

InChI 1/C16H16N4/c1-2-6-12-11(4-1)5-3-7-14(12)20-16-13-8-9-17-15(13)18-10-19-16/h3,5,7-10H,1-2,4,6H2,(H2,17,18,19,20)/f/h17,20H

InChI_3D 1S/C16H16N4/c1-2-6-12-11(4-1)5-3-7-14(12)20-16-13-8-9-17-15(13)18-10-19-16/h3,5,7-10H,1-2,4,6H2,(H2,17,18,19,20)

AuxInfo 1/1/N:15,16,1,13,2,14,3,4,5,6,8,9,7,10,11,12,19,17,18,20/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s4;s2;d8;d3s9;d7;s7;s8;s9;s13;s14s15;d6s11;s6d12;s5s11;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-4.4365,1.702,0;-4.4337,2.7025,0;-3.5655,1.1992,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.568,3.2064,0;-2.6976,2.7024,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.5667,4.2064,0;-1.8261,3.1985,0;-2.6972,4.7102,0;-1.8269,4.2062,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-4.8699,1.4526,0;-4.8668,2.9524,0;-3.567,.6992,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-3.738,4.6762,0;-4.0591,4.1198,0;-1.6569,2.728,0;-1.3336,3.2846,0;-2.3757,5.0931,0;-3.0188,5.093,0;-1.3345,4.1194,0;-1.6556,4.676,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5186689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186689.sdf

Formula	C₁₆H₁₆N₄
MW	264.33
InChIKey	QJZGZFUHPKIZOC-UCMAGDEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.6533
PSA	53.6
MR	80.8644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.36216
PM7_Total_Energy_ev	-2925.51737
PM7_Electronic_Energy_ev	-21004.06498
PM7_Dipole_Debye	4.2879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	288.12
PM7_COSMO_Volue_cubic_ang	313.34
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.5556303116147308
OPENEYE_Name	~{N}-tetralin-5-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc2c(c(c1)Nc3c4cc[nH]c4ncn3)CCCC2
Canonical_SMILES	C1CCc2c(C1)c(ccc2)Nc1ncnc2c1cc[nH]2
InChI	1/C16H16N4/c1-2-6-12-11(4-1)5-3-7-14(12)20-16-13-8-9-17-15(13)18-10-19-16/h3,5,7-10H,1-2,4,6H2,(H2,17,18,19,20)/f/h17,20H
InChI_3D	1S/C16H16N4/c1-2-6-12-11(4-1)5-3-7-14(12)20-16-13-8-9-17-15(13)18-10-19-16/h3,5,7-10H,1-2,4,6H2,(H2,17,18,19,20)
AuxInfo	1/1/N:15,16,1,13,2,14,3,4,5,6,8,9,7,10,11,12,19,17,18,20/F:m/rA:36nCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s4;s2;d8;d3s9;d7;s7;s8;s9;s13;s14s15;d6s11;s6d12;s5s11;s10s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:-4.4365,1.702,0;-4.4337,2.7025,0;-3.5655,1.1992,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-3.568,3.2064,0;-2.6976,2.7024,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-3.5667,4.2064,0;-1.8261,3.1985,0;-2.6972,4.7102,0;-1.8269,4.2062,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-4.8699,1.4526,0;-4.8668,2.9524,0;-3.567,.6992,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-3.738,4.6762,0;-4.0591,4.1198,0;-1.6569,2.728,0;-1.3336,3.2846,0;-2.3757,5.0931,0;-3.0188,5.093,0;-1.3345,4.1194,0;-1.6556,4.676,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5186689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186689.sdf