CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03869_p0 (4163)

Formula C₁₃H₁₉N₇O₈S

MW 433.4

InChIKey HQXFJGONGJPTLZ-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 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.4

logP -1.5219

PSA 246.41

MR 92.8529

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.2141

PM7_Total_Energy_ev -5694.65379

PM7_Electronic_Energy_ev -48034.13458

PM7_Dipole_Debye 3.24272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 355.24

PM7_COSMO_Volue_cubic_ang 442.73

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 3.1181233279050833

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

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

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

InChI 1/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/f/h19H,15H2

InChI_3D 1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

AuxInfo 1/1/N:12,11,1,2,13,9,3,7,8,5,4,6,10,19,18,15,14,16,20,17,27,25,26,21,22,23,28,24,29/E:(25,26)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6;d6;;;s9s10;s7;s8;s12;s11;s20d22d23s28;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s25;s26;s27;/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;8.6125,3.5821,0;5.5641,-1.0769,0;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 DB03869_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03869_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03869_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03869_p0.sdf

Formula	C₁₃H₁₉N₇O₈S
MW	433.4
InChIKey	HQXFJGONGJPTLZ-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	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.4
logP	-1.5219
PSA	246.41
MR	92.8529
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.2141
PM7_Total_Energy_ev	-5694.65379
PM7_Electronic_Energy_ev	-48034.13458
PM7_Dipole_Debye	3.24272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	355.24
PM7_COSMO_Volue_cubic_ang	442.73
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	3.1181233279050833
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-[(2~{S})-2-amino-3-hydroxy-propanoyl]sulfamate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CO)N)O)O
Canonical_SMILES	OC[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N
InChI	1/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/f/h19H,15H2
InChI_3D	1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
AuxInfo	1/1/N:12,11,1,2,13,9,3,7,8,5,4,6,10,19,18,15,14,16,20,17,27,25,26,21,22,23,28,24,29/E:(25,26)/F:m/E:m/CRV:29.6/rA:48cCCCCCCCCCCCCCNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s13;s6;d6;;;s9s10;s7;s8;s12;s11;s20d22d23s28;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s18;s18;s19;s19;s20;s25;s26;s27;/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;8.6125,3.5821,0;5.5641,-1.0769,0;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	DB03869_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03869_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03869_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03869_p0.sdf