CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101730_p0_t1 (1861)

Formula C₁₂H₁₃N₆O

MW 257.27

InChIKey BRHVTNIXPRLEBL-LLOVXRNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.2047

PSA 114.1

MR 72.9842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.77928

PM7_Total_Energy_ev -3054.59785

PM7_Electronic_Energy_ev -20900.96673

PM7_Dipole_Debye 8.57402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.965

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 263.59

PM7_COSMO_Volue_cubic_ang 285.78

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 11.965

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -7.9485

PM7_Electronigativity_ev 7.9485

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 7.864888864683182

OPENEYE_Name [3-[(6-oxo-1,7-dihydropurin-2-yl)amino]phenyl]methylammonium

SMILES c1cc(cc(c1)Nc2nc3c(c(=O)[nH]2)[nH]cn3)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc(c1)Nc1nc2nc[nH]c2c(=O)[nH]1

InChI 1/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)/p+1/fC12H13N6O/h13-14,16,18H/q+1

InChI_3D 1S/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)/p+1

AuxInfo 1/1/N:1,2,3,4,12,5,6,7,8,9,10,11,18,15,13,17,14,16,19/F:m/rA:32nCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;;s6;d5s9;s9d11;s5s8;s10s11;s7s11;s12;d10;s1;s2;s3;s4;s5;s12;s12;s15;s16;s17;s18;s18;s18;/rC:-.8623,-4.5266,0;-1.7291,-5.0253,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-2.5973,-4.529,0;-1.7319,-3.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4619,-5.0315,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;-4.3265,-5.534,0;0,1,0;-.4293,-4.7766,0;-1.7284,-5.5253,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-3.2107,-5.4638,0;-3.7131,-4.5992,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-4.0753,-5.9663,0;-4.5777,-5.1017,0;-4.7588,-5.7852,0;

Duplicates CHEMBL101730_p0_t1;CHEMBL101730_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t1.sdf

Formula	C₁₂H₁₃N₆O
MW	257.27
InChIKey	BRHVTNIXPRLEBL-LLOVXRNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.2047
PSA	114.1
MR	72.9842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.77928
PM7_Total_Energy_ev	-3054.59785
PM7_Electronic_Energy_ev	-20900.96673
PM7_Dipole_Debye	8.57402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.965
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	263.59
PM7_COSMO_Volue_cubic_ang	285.78
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	11.965
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-7.9485
PM7_Electronigativity_ev	7.9485
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	7.864888864683182
OPENEYE_Name	[3-[(6-oxo-1,7-dihydropurin-2-yl)amino]phenyl]methylammonium
SMILES	c1cc(cc(c1)Nc2nc3c(c(=O)[nH]2)[nH]cn3)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc(c1)Nc1nc2nc[nH]c2c(=O)[nH]1
InChI	1/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)/p+1/fC12H13N6O/h13-14,16,18H/q+1
InChI_3D	1S/C12H12N6O/c13-5-7-2-1-3-8(4-7)16-12-17-10-9(11(19)18-12)14-6-15-10/h1-4,6H,5,13H2,(H3,14,15,16,17,18,19)/p+1
AuxInfo	1/1/N:1,2,3,4,12,5,6,7,8,9,10,11,18,15,13,17,14,16,19/F:m/rA:32nCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;;d8;s8;;s6;d5s9;s9d11;s5s8;s10s11;s7s11;s12;d10;s1;s2;s3;s4;s5;s12;s12;s15;s16;s17;s18;s18;s18;/rC:-.8623,-4.5266,0;-1.7291,-5.0253,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-2.5973,-4.529,0;-1.7319,-3.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4619,-5.0315,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;-1.7333,-2.0149,0;-4.3265,-5.534,0;0,1,0;-.4293,-4.7766,0;-1.7284,-5.5253,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;-3.2107,-5.4638,0;-3.7131,-4.5992,0;1.9803,.2786,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;-4.0753,-5.9663,0;-4.5777,-5.1017,0;-4.7588,-5.7852,0;
Duplicates	CHEMBL101730_p0_t1;CHEMBL101730_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101730_p0_t1.sdf