CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196691 (2539501)

Formula C₁₅H₁₆N₆O

MW 296.33

InChIKey UYNDKNDDTUBCDJ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.0711

PSA 78.96

MR 86.9544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.19497

PM7_Total_Energy_ev -3468.57402

PM7_Electronic_Energy_ev -24343.25738

PM7_Dipole_Debye 2.90378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.979

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 312.97

PM7_COSMO_Volue_cubic_ang 341.26

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 7.979

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 2.764849253310792

OPENEYE_Name ~{N}-(4-morpholinophenyl)-1~{H}-pyrazolo[5,4-d]pyrimidin-4-amine

SMILES c1cc(ccc1N2CCOCC2)Nc3c4cn[nH]c4ncn3

Canonical_SMILES O1CCN(CC1)c1ccc(cc1)Nc1ncnc2c1cn[nH]2

InChI 1/C15H16N6O/c1-3-12(21-5-7-22-8-6-21)4-2-11(1)19-14-13-9-18-20-15(13)17-10-16-14/h1-4,9-10H,5-8H2,(H2,16,17,18,19,20)/f/h19-20H

InChI_3D 1S/C15H16N6O/c1-3-12(21-5-7-22-8-6-21)4-2-11(1)19-14-13-9-18-20-15(13)17-10-16-14/h1-4,9-10H,5-8H2,(H2,16,17,18,19,20)

AuxInfo 1/1/N:3,4,1,2,12,13,14,15,5,6,9,8,7,11,10,18,17,16,21,19,20,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d7;s7;;;s12;s13;d5;d6s10;s6d11;s10s16;s8s12s13;s9s11;s14s15;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s19;s21;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-3.4702,4.0052,0;-4.3377,2.5027,0;-4.3407,4.5078,0;-5.2082,3.0053,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.4731,3.0052,0;0,1,0;-5.2142,4.0104,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;1.9803,.2786,0;-1.3007,-1.7643,0;-2.978,3.9175,0;-3.2987,4.4749,0;-4.6587,2.1193,0;-4.0156,2.1203,0;-4.0186,4.8902,0;-4.6606,4.8921,0;-5.701,3.0902,0;-5.3783,2.5351,0;1.9803,-2.3018,0;.433,1.25,0;

Duplicates CHEMBL5196691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196691.sdf

Formula	C₁₅H₁₆N₆O
MW	296.33
InChIKey	UYNDKNDDTUBCDJ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.0711
PSA	78.96
MR	86.9544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.19497
PM7_Total_Energy_ev	-3468.57402
PM7_Electronic_Energy_ev	-24343.25738
PM7_Dipole_Debye	2.90378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.979
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	312.97
PM7_COSMO_Volue_cubic_ang	341.26
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	7.979
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	2.764849253310792
OPENEYE_Name	~{N}-(4-morpholinophenyl)-1~{H}-pyrazolo[5,4-d]pyrimidin-4-amine
SMILES	c1cc(ccc1N2CCOCC2)Nc3c4cn[nH]c4ncn3
Canonical_SMILES	O1CCN(CC1)c1ccc(cc1)Nc1ncnc2c1cn[nH]2
InChI	1/C15H16N6O/c1-3-12(21-5-7-22-8-6-21)4-2-11(1)19-14-13-9-18-20-15(13)17-10-16-14/h1-4,9-10H,5-8H2,(H2,16,17,18,19,20)/f/h19-20H
InChI_3D	1S/C15H16N6O/c1-3-12(21-5-7-22-8-6-21)4-2-11(1)19-14-13-9-18-20-15(13)17-10-16-14/h1-4,9-10H,5-8H2,(H2,16,17,18,19,20)
AuxInfo	1/1/N:3,4,1,2,12,13,14,15,5,6,9,8,7,11,10,18,17,16,21,19,20,22/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d7;s7;;;s12;s13;d5;d6s10;s6d11;s10s16;s8s12s13;s9s11;s14s15;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s19;s21;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;1.8258,-.1969,0;-.868,-1.5137,0;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-3.4702,4.0052,0;-4.3377,2.5027,0;-4.3407,4.5078,0;-5.2082,3.0053,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-3.4731,3.0052,0;0,1,0;-5.2142,4.0104,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;1.9803,.2786,0;-1.3007,-1.7643,0;-2.978,3.9175,0;-3.2987,4.4749,0;-4.6587,2.1193,0;-4.0156,2.1203,0;-4.0186,4.8902,0;-4.6606,4.8921,0;-5.701,3.0902,0;-5.3783,2.5351,0;1.9803,-2.3018,0;.433,1.25,0;
Duplicates	CHEMBL5196691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196691.sdf