CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03708_s0_t1 (3995)

Formula C₁₀H₁₃N₅O₁₀PS

MW 426.27

InChIKey JNJNDKLOLWRZND-LSOKNWDDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -4.8

logP -0.1597

PSA 250.53

MR 85.0058

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.3853

PM7_Total_Energy_ev -5642.93696

PM7_Electronic_Energy_ev -44996.30043

PM7_Dipole_Debye 14.71456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.061

PM7_LUMO_Energy_ev 0.867

PM7_COSMO_Area_square_ang 304.28

PM7_COSMO_Volue_cubic_ang 388.98

PM7_Electron_Affinity_ev -0.867

PM7_Ionization_Energy_ev 5.061

PM7_Energy_Gap_ev 5.928

PM7_Global_Hardness_ev 2.964

PM7_Global_Softness_ev 0.33738191632928477

PM7_Chemical_Potential_ev -2.097

PM7_Electronigativity_ev 2.097

PM7_Back_Donation_Energy_ev -0.741

PM7_Electrophilicity_ev 0.7418031376518218

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfonato phosphate

SMILES c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OS(=O)(=O)[O-])O)O

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N

InChI 1/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H4,11,12,13,18,19,20,21,22)/p-1/fC10H13N5O10PS/h14H,11H2/q-1

InChI_3D 1S/C10H15N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,14,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/6/N:10,1,2,8,3,6,7,4,5,9,15,12,11,13,14,20,21,16,22,17,18,23,24,19,25,26,27/E:(18,19)(20,21,22)/F:m/E:m/CRV:27.6/rA:40cCCCCCCCCCCNNNN+NOOOOOOO-O-OOPSHHHHHHHHHHHHH/rB:;;s3;d3;;s6;s6;s7;s8;d1s5;s1d4;s2s3;d2s5s9;s4;;;;s8s9;s6;s7;;;s10;;d16s22s24s25;d17d18s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4937,.3355,0;8.3186,.4764,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9765,-1.0065,0;8.2481,1.8888,0;5.5641,-1.0769,0;6.9061,.406,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates DB03708_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t1.sdf

Formula	C₁₀H₁₃N₅O₁₀PS
MW	426.27
InChIKey	JNJNDKLOLWRZND-LSOKNWDDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-4.8
logP	-0.1597
PSA	250.53
MR	85.0058
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.3853
PM7_Total_Energy_ev	-5642.93696
PM7_Electronic_Energy_ev	-44996.30043
PM7_Dipole_Debye	14.71456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.061
PM7_LUMO_Energy_ev	0.867
PM7_COSMO_Area_square_ang	304.28
PM7_COSMO_Volue_cubic_ang	388.98
PM7_Electron_Affinity_ev	-0.867
PM7_Ionization_Energy_ev	5.061
PM7_Energy_Gap_ev	5.928
PM7_Global_Hardness_ev	2.964
PM7_Global_Softness_ev	0.33738191632928477
PM7_Chemical_Potential_ev	-2.097
PM7_Electronigativity_ev	2.097
PM7_Back_Donation_Energy_ev	-0.741
PM7_Electrophilicity_ev	0.7418031376518218
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfonato phosphate
SMILES	c1nc2c(c(n1)N)[nH]c[n+]2C3C(C(C(O3)COP(=O)([O-])OS(=O)(=O)[O-])O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(OS(=O)(=O)O)O)O[C@H]([C@@H]1O)n1c[nH]c2c1ncnc2N
InChI	1/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H4,11,12,13,18,19,20,21,22)/p-1/fC10H13N5O10PS/h14H,11H2/q-1
InChI_3D	1S/C10H15N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,14,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/6/N:10,1,2,8,3,6,7,4,5,9,15,12,11,13,14,20,21,16,22,17,18,23,24,19,25,26,27/E:(18,19)(20,21,22)/F:m/E:m/CRV:27.6/rA:40cCCCCCCCCCCNNNN+NOOOOOOO-O-OOPSHHHHHHHHHHHHH/rB:;;s3;d3;;s6;s6;s7;s8;d1s5;s1d4;s2s3;d2s5s9;s4;;;;s8s9;s6;s7;;;s10;;d16s22s24s25;d17d18s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s13;s15;s15;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4937,.3355,0;8.3186,.4764,0;6.8357,1.8184,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.9765,-1.0065,0;8.2481,1.8888,0;5.5641,-1.0769,0;6.9061,.406,0;6.2351,-.3355,0;7.5771,1.1474,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	DB03708_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03708_s0_t1.sdf