CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02407_t0 (2675)

Formula C₁₂H₁₇N₅O

MW 247.3

InChIKey MWGXGTJJAOZBNW-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.4754

PSA 89.71

MR 69.3081

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.30492

PM7_Total_Energy_ev -2929.30925

PM7_Electronic_Energy_ev -19797.7061

PM7_Dipole_Debye 2.39178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 276.99

PM7_COSMO_Volue_cubic_ang 291.56

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 2.5036544195019292

OPENEYE_Name 6-(cyclohexylmethoxy)-9~{H}-purin-2-amine

SMILES c1nc2c([nH]1)nc(nc2OCC3CCCCC3)N

Canonical_SMILES Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2

InChI 1/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)/f/h15H,13H2

InChI_3D 1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)

AuxInfo 1/1/N:6,7,8,9,10,12,1,11,2,3,4,5,17,13,16,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;s9s10;s11;d1s2;s3d5;d4s5;s1s3;s5;s4s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB02407_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02407_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02407_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02407_t0.sdf

Formula	C₁₂H₁₇N₅O
MW	247.3
InChIKey	MWGXGTJJAOZBNW-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.4754
PSA	89.71
MR	69.3081
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.30492
PM7_Total_Energy_ev	-2929.30925
PM7_Electronic_Energy_ev	-19797.7061
PM7_Dipole_Debye	2.39178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	276.99
PM7_COSMO_Volue_cubic_ang	291.56
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	2.5036544195019292
OPENEYE_Name	6-(cyclohexylmethoxy)-9~{H}-purin-2-amine
SMILES	c1nc2c([nH]1)nc(nc2OCC3CCCCC3)N
Canonical_SMILES	Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
InChI	1/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)/f/h15H,13H2
InChI_3D	1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
AuxInfo	1/1/N:6,7,8,9,10,12,1,11,2,3,4,5,17,13,16,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;s9s10;s11;d1s2;s3d5;d4s5;s1s3;s5;s4s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s16;s17;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,-2.3018,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB02407_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02407_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02407_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02407_t0.sdf