CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03325_p0 (3608)

Formula C₁₉H₂₃N₇O₈S

MW 509.49

InChIKey MJZAZMKENKZBAJ-COFVRBSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.19

logP 0.4341

PSA 246.41

MR 118.201

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.63173

PM7_Total_Energy_ev -6485.78962

PM7_Electronic_Energy_ev -61051.90678

PM7_Dipole_Debye 5.859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 415.34

PM7_COSMO_Volue_cubic_ang 546.33

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.995536752733194

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-(4-hydroxyphenyl)propanoyl]sulfamate

SMILES c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O

Canonical_SMILES O=C([C@H](Cc1ccc(cc1)O)N)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/f/h25H,21H2

InChI_3D 1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,18,5,6,7,9,19,15,8,13,14,11,10,12,16,25,24,21,20,22,26,23,31,32,33,27,28,29,34,30,35/E:(1,2)(3,4)(31,32)/F:m/E:m/CRV:35.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;s7;s15;s12s17;d5s10;s5d11;d6s8;s6s10s16;s11;s19;s12;d12;;;s15s16;s9;s13;s14;s18;s26d28d29s34;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s18;s18;s19;s24;s24;s25;s25;s26;s31;s32;s33;/rC:8.3032,4.5331,0;9.5896,3.3689,0;8.9777,5.2784,0;10.2641,4.1142,0;-.868,-1.5137,0;2.4178,-1.0115,0;8.6125,3.5821,0;.868,-.5079,0;9.9616,5.0727,0;.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;7.9415,2.8407,0;4.8931,-1.8184,0;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;10.6326,5.8142,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;7.8142,4.6376,0;9.7422,2.8928,0;8.823,5.7539,0;10.7526,4.0076,0;-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;8.3123,2.5052,0;7.5708,3.1762,0;4.5223,-1.4829,0;5.2638,-2.1539,0;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;10.4793,6.2901,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates DB03325_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03325_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03325_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03325_p0.sdf

Formula	C₁₉H₂₃N₇O₈S
MW	509.49
InChIKey	MJZAZMKENKZBAJ-COFVRBSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.19
logP	0.4341
PSA	246.41
MR	118.201
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.63173
PM7_Total_Energy_ev	-6485.78962
PM7_Electronic_Energy_ev	-61051.90678
PM7_Dipole_Debye	5.859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	415.34
PM7_COSMO_Volue_cubic_ang	546.33
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.995536752733194
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-(4-hydroxyphenyl)propanoyl]sulfamate
SMILES	c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
Canonical_SMILES	O=C([C@H](Cc1ccc(cc1)O)N)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/f/h25H,21H2
InChI_3D	1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,18,5,6,7,9,19,15,8,13,14,11,10,12,16,25,24,21,20,22,26,23,31,32,33,27,28,29,34,30,35/E:(1,2)(3,4)(31,32)/F:m/E:m/CRV:35.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;s7;s15;s12s17;d5s10;s5d11;d6s8;s6s10s16;s11;s19;s12;d12;;;s15s16;s9;s13;s14;s18;s26d28d29s34;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s18;s18;s19;s24;s24;s25;s25;s26;s31;s32;s33;/rC:8.3032,4.5331,0;9.5896,3.3689,0;8.9777,5.2784,0;10.2641,4.1142,0;-.868,-1.5137,0;2.4178,-1.0115,0;8.6125,3.5821,0;.868,-.5079,0;9.9616,5.0727,0;.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;7.9415,2.8407,0;4.8931,-1.8184,0;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;10.6326,5.8142,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;7.8142,4.6376,0;9.7422,2.8928,0;8.823,5.7539,0;10.7526,4.0076,0;-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;8.3123,2.5052,0;7.5708,3.1762,0;4.5223,-1.4829,0;5.2638,-2.1539,0;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;10.4793,6.2901,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	DB03325_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03325_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03325_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03325_p0.sdf