CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04954 (5290)

Formula C₁₄H₁₉N₅O₅

MW 337.33

InChIKey OESBDSFYJMDRJY-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.81

logP -1.2884

PSA 134.78

MR 80.9671

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.10897

PM7_Total_Energy_ev -4382.01195

PM7_Electronic_Energy_ev -32508.99052

PM7_Dipole_Debye 6.97211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 330.66

PM7_COSMO_Volue_cubic_ang 370.08

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 2.4874967762924407

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

SMILES c1nc2c(c(n1)NC3CCOC3)ncn2C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1COCC1

InChI 1/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/f/h18H

InChI_3D 1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1

AuxInfo 1/1/N:6,7,14,8,1,2,9,12,3,10,11,5,4,13,16,15,17,19,18,24,22,23,20,21/F:m/rA:43cCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s6s8;;s10;s10;s11;s12;d1s4;s1d5;d2s3;s2s4s13;s5s9;s7s8;s12s13;s10;s11;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s19;s22;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.4685,2.1829,0;-2.4675,3.1829,0;-.9262,2.6848,0;-1.5155,1.875,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.5177,3.4968,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.5721,1.6938,0;-2.9658,2.2353,0;-2.9647,3.1301,0;-2.5729,3.6716,0;-.5548,3.0196,0;-.5547,2.3502,0;-1.7185,1.4181,0;1.7146,-4.8232,0;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;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB04954

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04954.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04954.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04954.sdf

Formula	C₁₄H₁₉N₅O₅
MW	337.33
InChIKey	OESBDSFYJMDRJY-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.81
logP	-1.2884
PSA	134.78
MR	80.9671
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.10897
PM7_Total_Energy_ev	-4382.01195
PM7_Electronic_Energy_ev	-32508.99052
PM7_Dipole_Debye	6.97211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	330.66
PM7_COSMO_Volue_cubic_ang	370.08
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	2.4874967762924407
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(3~{R})-tetrahydrofuran-3-yl]amino]purin-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)NC3CCOC3)ncn2C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1COCC1
InChI	1/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/f/h18H
InChI_3D	1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1
AuxInfo	1/1/N:6,7,14,8,1,2,9,12,3,10,11,5,4,13,16,15,17,19,18,24,22,23,20,21/F:m/rA:43cCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;;s6s8;;s10;s10;s11;s12;d1s4;s1d5;d2s3;s2s4s13;s5s9;s7s8;s12s13;s10;s11;s14;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s19;s22;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.4685,2.1829,0;-2.4675,3.1829,0;-.9262,2.6848,0;-1.5155,1.875,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.5177,3.4968,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.5721,1.6938,0;-2.9658,2.2353,0;-2.9647,3.1301,0;-2.5729,3.6716,0;-.5548,3.0196,0;-.5547,2.3502,0;-1.7185,1.4181,0;1.7146,-4.8232,0;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;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB04954
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04954.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04954.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04954.sdf