CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03216 (3490)

Formula C₁₀H₁₁N₅O₂

MW 233.23

InChIKey RQPALADHFYHEHK-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP -0.1776

PSA 110.08

MR 59.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.90782

PM7_Total_Energy_ev -2896.93439

PM7_Electronic_Energy_ev -18265.32072

PM7_Dipole_Debye 2.7574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 237.23

PM7_COSMO_Volue_cubic_ang 257.86

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.625378170816849

OPENEYE_Name (1~{S},2~{S},5~{R})-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol

SMILES c1nc2c(c(n1)N)ncn2C3C=CC(C3O)O

Canonical_SMILES O[C@H]1C=C[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/f/h11H2

InChI_3D 1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1

AuxInfo 1/1/N:6,7,1,2,8,9,3,10,5,4,15,12,11,13,14,16,17/F:m/rA:28cCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;s7;s8s9;d1s4;s1d5;d2s3;s2s4s8;s5;s9;s10;s1;s2;s6;s7;s8;s9;s10;s15;s15;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.4724,-4.4867,0;3.4517,-4.6959,0;2.3665,-3.4907,0;3.9503,-3.8291,0;3.2844,-3.0828,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.7591,-4.4172,0;4.7035,-2.0587,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.1009,-4.8213,0;3.6552,-5.1526,0;1.8775,-3.5949,0;4.2858,-3.4583,0;3.0352,-2.6493,0;-.433,1.25,0;.433,1.25,0;4.7066,-4.9145,0;4.6528,-1.5613,0;

Duplicates DB03216

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03216.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03216.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03216.sdf

Formula	C₁₀H₁₁N₅O₂
MW	233.23
InChIKey	RQPALADHFYHEHK-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	-0.1776
PSA	110.08
MR	59.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.90782
PM7_Total_Energy_ev	-2896.93439
PM7_Electronic_Energy_ev	-18265.32072
PM7_Dipole_Debye	2.7574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	237.23
PM7_COSMO_Volue_cubic_ang	257.86
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.625378170816849
OPENEYE_Name	(1~{S},2~{S},5~{R})-5-(6-aminopurin-9-yl)cyclopent-3-ene-1,2-diol
SMILES	c1nc2c(c(n1)N)ncn2C3C=CC(C3O)O
Canonical_SMILES	O[C@H]1C=C[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/f/h11H2
InChI_3D	1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1
AuxInfo	1/1/N:6,7,1,2,8,9,3,10,5,4,15,12,11,13,14,16,17/F:m/rA:28cCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;s7;s8s9;d1s4;s1d5;d2s3;s2s4s8;s5;s9;s10;s1;s2;s6;s7;s8;s9;s10;s15;s15;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.4724,-4.4867,0;3.4517,-4.6959,0;2.3665,-3.4907,0;3.9503,-3.8291,0;3.2844,-3.0828,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.7591,-4.4172,0;4.7035,-2.0587,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.1009,-4.8213,0;3.6552,-5.1526,0;1.8775,-3.5949,0;4.2858,-3.4583,0;3.0352,-2.6493,0;-.433,1.25,0;.433,1.25,0;4.7066,-4.9145,0;4.6528,-1.5613,0;
Duplicates	DB03216
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03216.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03216.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03216.sdf