CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02103 (2358)

Formula C₁₀H₁₂ClN₅O₂

MW 269.69

InChIKey FNLILOONPKMGST-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.313

PSA 99.08

MR 65.3602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.39776

PM7_Total_Energy_ev -3177.85826

PM7_Electronic_Energy_ev -20454.61452

PM7_Dipole_Debye 5.02388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 266.73

PM7_COSMO_Volue_cubic_ang 288.33

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.8425711592836946

OPENEYE_Name [(2~{S},5~{R})-5-(6-amino-2-chloro-purin-9-yl)tetrahydrofuran-2-yl]methanol

SMILES c1nc2c(n1C3CCC(O3)CO)nc(nc2N)Cl

Canonical_SMILES OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc(Cl)nc2N

InChI 1/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

AuxInfo 1/1/N:6,7,10,1,8,9,2,4,3,5,18,15,11,13,12,14,17,16/F:m/rA:30cCCCCCCCCCCNNNNNOOClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s10;s5;s1;s6;s6;s7;s7;s8;s9;s10;s10;s15;s15;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;-1.6392,-3.417,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;2.3695,-4.6842,0;1.7146,-4.8232,0;3.039,-3.3518,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.9728,-3.7894,0;

Duplicates DB02103

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02103.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02103.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02103.sdf

Formula	C₁₀H₁₂ClN₅O₂
MW	269.69
InChIKey	FNLILOONPKMGST-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.313
PSA	99.08
MR	65.3602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.39776
PM7_Total_Energy_ev	-3177.85826
PM7_Electronic_Energy_ev	-20454.61452
PM7_Dipole_Debye	5.02388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	266.73
PM7_COSMO_Volue_cubic_ang	288.33
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.8425711592836946
OPENEYE_Name	[(2~{S},5~{R})-5-(6-amino-2-chloro-purin-9-yl)tetrahydrofuran-2-yl]methanol
SMILES	c1nc2c(n1C3CCC(O3)CO)nc(nc2N)Cl
Canonical_SMILES	OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc(Cl)nc2N
InChI	1/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1
AuxInfo	1/1/N:6,7,10,1,8,9,2,4,3,5,18,15,11,13,12,14,17,16/F:m/rA:30cCCCCCCCCCCNNNNNOOClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s10;s5;s1;s6;s6;s7;s7;s8;s9;s10;s10;s15;s15;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;-1.6392,-3.417,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;2.3695,-4.6842,0;1.7146,-4.8232,0;3.039,-3.3518,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.9728,-3.7894,0;
Duplicates	DB02103
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02103.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02103.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02103.sdf