CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103978_t1 (4096)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey SPNQTQGNTJBQNJ-LFJVJVDBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.5862

PSA 86.46

MR 78.6331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.90165

PM7_Total_Energy_ev -3147.64794

PM7_Electronic_Energy_ev -21374.63215

PM7_Dipole_Debye 3.66671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 293.98

PM7_COSMO_Volue_cubic_ang 314.25

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.6925733722060254

OPENEYE_Name 2-(4-isopropylanilino)-1,7-dihydropurin-6-one

SMILES c1cc(ccc1C(C)C)Nc2nc3c(c(=O)[nH]2)[nH]cn3

Canonical_SMILES CC(c1ccc(cc1)Nc1nc2nc[nH]c2c(=O)[nH]1)C

InChI 1/C14H15N5O/c1-8(2)9-3-5-10(6-4-9)17-14-18-12-11(13(20)19-14)15-7-16-12/h3-8H,1-2H3,(H3,15,16,17,18,19,20)/f/h15,17,19H

InChI_3D 1S/C14H15N5O/c1-8(2)9-3-5-10(6-4-9)17-14-18-12-11(13(20)19-14)15-7-16-12/h3-8H,1-2H3,(H3,15,16,17,18,19,20)

AuxInfo 1/1/N:12,13,1,2,3,4,5,14,6,8,7,9,10,11,18,15,19,16,17,20/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;s6s12s13;d5s9;s9d11;s10s11;s5s7;s8s11;d10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s17;s18;s19;/rC:-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-1.7291,-5.0253,0;.868,-.5079,0;-1.7319,-3.0149,0;.868,-1.515,0;;-.868,-1.5137,0;-.7267,-6.7739,0;-2.7266,-6.7767,0;-1.7266,-6.7753,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-.7274,-6.2739,0;-.7259,-7.2739,0;-.2267,-6.7732,0;-2.7259,-7.2767,0;-2.7273,-6.2767,0;-3.2266,-6.7774,0;-1.7259,-7.2753,0;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103978_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t1.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	SPNQTQGNTJBQNJ-LFJVJVDBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.5862
PSA	86.46
MR	78.6331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.90165
PM7_Total_Energy_ev	-3147.64794
PM7_Electronic_Energy_ev	-21374.63215
PM7_Dipole_Debye	3.66671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	293.98
PM7_COSMO_Volue_cubic_ang	314.25
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.6925733722060254
OPENEYE_Name	2-(4-isopropylanilino)-1,7-dihydropurin-6-one
SMILES	c1cc(ccc1C(C)C)Nc2nc3c(c(=O)[nH]2)[nH]cn3
Canonical_SMILES	CC(c1ccc(cc1)Nc1nc2nc[nH]c2c(=O)[nH]1)C
InChI	1/C14H15N5O/c1-8(2)9-3-5-10(6-4-9)17-14-18-12-11(13(20)19-14)15-7-16-12/h3-8H,1-2H3,(H3,15,16,17,18,19,20)/f/h15,17,19H
InChI_3D	1S/C14H15N5O/c1-8(2)9-3-5-10(6-4-9)17-14-18-12-11(13(20)19-14)15-7-16-12/h3-8H,1-2H3,(H3,15,16,17,18,19,20)
AuxInfo	1/1/N:12,13,1,2,3,4,5,14,6,8,7,9,10,11,18,15,19,16,17,20/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;;s6s12s13;d5s9;s9d11;s10s11;s5s7;s8s11;d10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s17;s18;s19;/rC:-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-1.7291,-5.0253,0;.868,-.5079,0;-1.7319,-3.0149,0;.868,-1.515,0;;-.868,-1.5137,0;-.7267,-6.7739,0;-2.7266,-6.7767,0;-1.7266,-6.7753,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-.7274,-6.2739,0;-.7259,-7.2739,0;-.2267,-6.7732,0;-2.7259,-7.2767,0;-2.7273,-6.2767,0;-3.2266,-6.7774,0;-1.7259,-7.2753,0;-1.3017,-.2592,0;1.9803,.2786,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103978_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t1.sdf