CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11919_t1 (9644)

Formula C₁₂H₁₁N₅O

MW 241.25

InChIKey KRWMERLEINMZFT-BDCRCPFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

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 1.45

logP 2.0953

PSA 89.71

MR 67.0671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.71354

PM7_Total_Energy_ev -2846.94855

PM7_Electronic_Energy_ev -17950.60583

PM7_Dipole_Debye 5.53739

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 264.34

PM7_COSMO_Volue_cubic_ang 272.51

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.691683413897281

OPENEYE_Name 6-benzyloxy-7~{H}-purin-2-amine

SMILES c1ccc(cc1)COc2c3c(nc(n2)N)nc[nH]3

Canonical_SMILES Nc1nc(OCc2ccccc2)c2c(n1)nc[nH]2

InChI 1/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)/f/h14H,13H2

InChI_3D 1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,12,6,7,8,9,10,11,17,13,16,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;s7;s6s8;s9d11;d10s11;d6s9;s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s13;s17;s17;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.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;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;2.9178,-1.0115,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB11919_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11919_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11919_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11919_t1.sdf

Formula	C₁₂H₁₁N₅O
MW	241.25
InChIKey	KRWMERLEINMZFT-BDCRCPFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
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	1.45
logP	2.0953
PSA	89.71
MR	67.0671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.71354
PM7_Total_Energy_ev	-2846.94855
PM7_Electronic_Energy_ev	-17950.60583
PM7_Dipole_Debye	5.53739
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	264.34
PM7_COSMO_Volue_cubic_ang	272.51
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.691683413897281
OPENEYE_Name	6-benzyloxy-7~{H}-purin-2-amine
SMILES	c1ccc(cc1)COc2c3c(nc(n2)N)nc[nH]3
Canonical_SMILES	Nc1nc(OCc2ccccc2)c2c(n1)nc[nH]2
InChI	1/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)/f/h14H,13H2
InChI_3D	1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,12,6,7,8,9,10,11,17,13,16,14,15,18/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;s7;s6s8;s9d11;d10s11;d6s9;s11;s10s12;s1;s2;s3;s4;s5;s6;s12;s12;s13;s17;s17;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.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;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;2.9178,-1.0115,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB11919_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11919_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11919_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11919_t1.sdf