CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02684_p0 (2959)

Formula C₁₃H₁₉N₇O₇S₂

MW 449.46

InChIKey FTSDEWPMACCNGN-ZQWNFEKENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -3.55

logP -0.5844

PSA 264.98

MR 99.6201

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.6172

PM7_Total_Energy_ev -5576.53734

PM7_Electronic_Energy_ev -47279.00575

PM7_Dipole_Debye 4.88039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 366.09

PM7_COSMO_Volue_cubic_ang 461.87

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.957

PM7_Electronigativity_ev 4.957

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.930103625089435

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[(2~{R})-2-amino-3-sulfanyl-propanoyl]sulfamate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CS)N)O)O

Canonical_SMILES SC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N

InChI 1/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/f/h19H,15H2

InChI_3D 1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

AuxInfo 1/1/N:11,12,1,2,13,9,3,7,8,5,4,6,10,19,18,15,14,16,20,17,25,26,21,22,23,27,24,28,29/E:(24,25)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6;d6;;;s9s10;s7;s8;s11;s12;s20d22d23s27;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s25;s26;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.5995,1.3578,0;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;7.9415,2.8407,0;7.2705,2.0992,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.5291,2.7703,0;6.9061,.406,0;5.6219,1.5682,0;6.9765,-1.0065,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;8.6125,3.5821,0;6.2351,-.3355,0;-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;4.5223,-1.4829,0;5.2638,-2.1539,0;7.5708,3.1762,0;8.3123,2.5052,0;7.6412,1.7637,0;-.433,1.25,0;.433,1.25,0;6.0532,2.6169,0;6.6343,3.2591,0;7.3949,.3008,0;3.0134,-6.0185,0;.241,-4.2073,0;8.4592,4.058,0;

Duplicates DB02684_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02684_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02684_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02684_p0.sdf

Formula	C₁₃H₁₉N₇O₇S₂
MW	449.46
InChIKey	FTSDEWPMACCNGN-ZQWNFEKENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-3.55
logP	-0.5844
PSA	264.98
MR	99.6201
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.6172
PM7_Total_Energy_ev	-5576.53734
PM7_Electronic_Energy_ev	-47279.00575
PM7_Dipole_Debye	4.88039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	366.09
PM7_COSMO_Volue_cubic_ang	461.87
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.957
PM7_Electronigativity_ev	4.957
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.930103625089435
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[(2~{R})-2-amino-3-sulfanyl-propanoyl]sulfamate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CS)N)O)O
Canonical_SMILES	SC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
InChI	1/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/f/h19H,15H2
InChI_3D	1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
AuxInfo	1/1/N:11,12,1,2,13,9,3,7,8,5,4,6,10,19,18,15,14,16,20,17,25,26,21,22,23,27,24,28,29/E:(24,25)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCNNNNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6;d6;;;s9s10;s7;s8;s11;s12;s20d22d23s27;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s25;s26;s28;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;6.5995,1.3578,0;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;7.9415,2.8407,0;7.2705,2.0992,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.5291,2.7703,0;6.9061,.406,0;5.6219,1.5682,0;6.9765,-1.0065,0;5.4937,.3355,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;8.6125,3.5821,0;6.2351,-.3355,0;-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;4.5223,-1.4829,0;5.2638,-2.1539,0;7.5708,3.1762,0;8.3123,2.5052,0;7.6412,1.7637,0;-.433,1.25,0;.433,1.25,0;6.0532,2.6169,0;6.6343,3.2591,0;7.3949,.3008,0;3.0134,-6.0185,0;.241,-4.2073,0;8.4592,4.058,0;
Duplicates	DB02684_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02684_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02684_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02684_p0.sdf