CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103978_t0 (4095)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey SPNQTQGNTJBQNJ-SSSUMJSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 2.9985

PSA 86.72

MR 77.8304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.56787

PM7_Total_Energy_ev -3147.06201

PM7_Electronic_Energy_ev -21221.9344

PM7_Dipole_Debye 4.22253

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 295.19

PM7_COSMO_Volue_cubic_ang 315.34

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 2.8535880085083756

OPENEYE_Name 2-(4-isopropylanilino)-7~{H}-purin-6-ol

SMILES c1cc(ccc1C(C)C)Nc2nc3c(c(n2)O)[nH]cn3

Canonical_SMILES CC(c1ccc(cc1)Nc1nc(O)c2c(n1)nc[nH]2)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/h15,17,20H

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;d10s11;s5s7;s8s11;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s18;s19;s20;/rC:-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;-4.3425,-.5134,0;.868,-.5079,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-5.3605,1.2262,0;-6.3581,-.5072,0;-5.8593,.3595,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-4.9271,.9768,0;-5.7939,1.4756,0;-5.1111,1.6596,0;-6.7914,-.2578,0;-5.9247,-.7566,0;-6.6075,-.9406,0;-6.2926,.6089,0;1.9803,.2786,0;-1.7326,-2.5149,0;-.433,1.25,0;

Duplicates CHEMBL103978_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t0.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	SPNQTQGNTJBQNJ-SSSUMJSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	2.9985
PSA	86.72
MR	77.8304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.56787
PM7_Total_Energy_ev	-3147.06201
PM7_Electronic_Energy_ev	-21221.9344
PM7_Dipole_Debye	4.22253
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	295.19
PM7_COSMO_Volue_cubic_ang	315.34
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	2.8535880085083756
OPENEYE_Name	2-(4-isopropylanilino)-7~{H}-purin-6-ol
SMILES	c1cc(ccc1C(C)C)Nc2nc3c(c(n2)O)[nH]cn3
Canonical_SMILES	CC(c1ccc(cc1)Nc1nc(O)c2c(n1)nc[nH]2)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/h15,17,20H
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;d10s11;s5s7;s8s11;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s18;s19;s20;/rC:-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;-4.3425,-.5134,0;.868,-.5079,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-5.3605,1.2262,0;-6.3581,-.5072,0;-5.8593,.3595,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-4.9271,.9768,0;-5.7939,1.4756,0;-5.1111,1.6596,0;-6.7914,-.2578,0;-5.9247,-.7566,0;-6.6075,-.9406,0;-6.2926,.6089,0;1.9803,.2786,0;-1.7326,-2.5149,0;-.433,1.25,0;
Duplicates	CHEMBL103978_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103978_t0.sdf