CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06619 (5959)

Formula C₉H₁₂N₆O₃

MW 252.23

InChIKey RLAHNGKRJJEIJL-OUBFLUSYNA-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 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 0.0169

PSA 134.33

MR 61.0326

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.38049

PM7_Total_Energy_ev -3269.44975

PM7_Electronic_Energy_ev -20882.22272

PM7_Dipole_Debye 0.87049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 252.29

PM7_COSMO_Volue_cubic_ang 267.96

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.257489617358843

OPENEYE_Name [(2~{R},4~{R})-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol

SMILES c1nc2c(n1C3COC(O3)CO)nc(nc2N)N

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

InChI 1/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/f/h10-11H2

InChI_3D 1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1

AuxInfo 1/1/N:9,6,1,7,8,2,4,3,5,14,15,10,12,11,13,18,16,17/F:m/rA:30cCCCCCCCCCNNNNNNOOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;d1s2;s3d5;d4s5;s1s3s7;s4;s5;s6s8;s7s8;s9;s1;s6;s6;s7;s8;s9;s9;s14;s14;s15;s15;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.3879,-3.6966,0;2.3665,-3.4907,0;2.1981,-5.1015,0;3.6135,-6.1307,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.2838,-4.6925,0;2.8701,-4.3549,0;4.4222,-6.7189,0;2.9178,-1.0115,0;.8879,-3.6964,0;1.3362,-3.1992,0;2.8229,-3.2864,0;1.9477,-5.5342,0;3.9075,-5.7263,0;3.3194,-6.5351,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.8791,-6.5157,0;

Duplicates DB06619

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06619.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06619.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06619.sdf

Formula	C₉H₁₂N₆O₃
MW	252.23
InChIKey	RLAHNGKRJJEIJL-OUBFLUSYNA-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	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	0.0169
PSA	134.33
MR	61.0326
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.38049
PM7_Total_Energy_ev	-3269.44975
PM7_Electronic_Energy_ev	-20882.22272
PM7_Dipole_Debye	0.87049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	252.29
PM7_COSMO_Volue_cubic_ang	267.96
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.257489617358843
OPENEYE_Name	[(2~{R},4~{R})-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol
SMILES	c1nc2c(n1C3COC(O3)CO)nc(nc2N)N
Canonical_SMILES	OC[C@@H]1OC[C@@H](O1)n1cnc2c1nc(N)nc2N
InChI	1/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/f/h10-11H2
InChI_3D	1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1
AuxInfo	1/1/N:9,6,1,7,8,2,4,3,5,14,15,10,12,11,13,18,16,17/F:m/rA:30cCCCCCCCCCNNNNNNOOOHHHHHHHHHHHH/rB:;d2;s2;;;s6;;s8;d1s2;s3d5;d4s5;s1s3s7;s4;s5;s6s8;s7s8;s9;s1;s6;s6;s7;s8;s9;s9;s14;s14;s15;s15;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.3879,-3.6966,0;2.3665,-3.4907,0;2.1981,-5.1015,0;3.6135,-6.1307,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;1.2838,-4.6925,0;2.8701,-4.3549,0;4.4222,-6.7189,0;2.9178,-1.0115,0;.8879,-3.6964,0;1.3362,-3.1992,0;2.8229,-3.2864,0;1.9477,-5.5342,0;3.9075,-5.7263,0;3.3194,-6.5351,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.8791,-6.5157,0;
Duplicates	DB06619
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06619.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06619.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06619.sdf