CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01280 (1497)

Formula C₁₁H₁₅N₅O₅

MW 297.27

InChIKey IXOXBSCIXZEQEQ-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -1.3902

PSA 148.77

MR 69.1658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.72834

PM7_Total_Energy_ev -3959.51277

PM7_Electronic_Energy_ev -28347.07522

PM7_Dipole_Debye 4.63182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.759

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 278.57

PM7_COSMO_Volue_cubic_ang 317.22

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 8.759

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.367647831184056

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R})-2-(2-amino-6-methoxy-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2OC)N

Canonical_SMILES OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2OC

InChI 1/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

AuxInfo 1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,14,15,20,18,19,21,17/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;d4s5;s1s3s9;s5;s8s9;s6;s7;s11;s4s10;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;s20;/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;.866,1.5,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;0,1,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;

Duplicates DB01280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01280.sdf

Formula	C₁₁H₁₅N₅O₅
MW	297.27
InChIKey	IXOXBSCIXZEQEQ-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-1.3902
PSA	148.77
MR	69.1658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.72834
PM7_Total_Energy_ev	-3959.51277
PM7_Electronic_Energy_ev	-28347.07522
PM7_Dipole_Debye	4.63182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.759
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	278.57
PM7_COSMO_Volue_cubic_ang	317.22
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	8.759
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.367647831184056
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-2-(2-amino-6-methoxy-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2OC)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2OC
InChI	1/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1
AuxInfo	1/1/N:10,11,1,8,2,6,7,3,4,9,5,16,12,13,14,15,20,18,19,21,17/F:m/rA:36cCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;d1s2;s3d5;d4s5;s1s3s9;s5;s8s9;s6;s7;s11;s4s10;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s16;s16;s18;s19;s20;/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;.866,1.5,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;0,1,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;
Duplicates	DB01280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01280.sdf