CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01755_p0 (1987)

Formula C₁₆H₂₆N₈O₆S

MW 458.49

InChIKey XVTRBLLRODNOJV-VXCDPLHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.23

logP 0.4958

PSA 228.98

MR 107.829

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.05193

PM7_Total_Energy_ev -5753.7609

PM7_Electronic_Energy_ev -53744.86892

PM7_Dipole_Debye 2.43819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 379.79

PM7_COSMO_Volue_cubic_ang 508.37

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.760427378190255

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNS(=O)(=O)NC(=O)C(C(C)CC)N)O)O

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

InChI 1/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/f/h23H,18H2

InChI_3D 1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1

AuxInfo 1/1/N:11,12,14,13,1,2,16,9,15,3,7,8,5,4,6,10,22,21,18,17,19,24,23,20,29,30,25,26,27,28,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;;s9;s11;s6;s12s14s15;d1s4;s1d5;d2s3;s2s4s10;s5;s15;s6;s13;d6;;;s9s10;s7;s8;s23s24d26d27;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s22;s22;s23;s24;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.1904,-6.985,0;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;-6.1027,-7.8183,0;-4.3548,-6.4236,0;.7438,-6.3601,0;-5.1246,-7.61,0;-3.1685,-7.1934,0;-4.1465,-7.4017,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9602,-8.1714,0;-1.521,-7.7279,0;.4352,-7.3113,0;-1.8818,-6.0339,0;-.3346,-8.4977,0;-.7512,-6.5415,0;1.384,-3.7002,0;3.6126,-6.1321,0;4.2825,-3.331,0;-.5429,-7.5196,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9464,-5.5365,0;3.2007,-4.7303,0;.7945,-4.5928,0;2.8234,-3.2876,0;-6.2068,-7.3293,0;-5.9985,-8.3073,0;-6.5917,-7.9225,0;-3.8658,-6.3195,0;-4.8439,-6.5278,0;-4.459,-5.9346,0;1.2194,-6.5144,0;.2682,-6.2058,0;-5.0204,-8.099,0;-5.2288,-7.121,0;-3.2726,-6.7043,0;-4.0424,-7.8907,0;-.433,1.25,0;.433,1.25,0;-3.3316,-8.5061,0;-2.4846,-8.3257,0;-1.6753,-8.2035,0;.7699,-7.6827,0;3.5604,-6.6294,0;4.7391,-3.5346,0;

Duplicates DB01755_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p0.sdf

Formula	C₁₆H₂₆N₈O₆S
MW	458.49
InChIKey	XVTRBLLRODNOJV-VXCDPLHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.23
logP	0.4958
PSA	228.98
MR	107.829
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.05193
PM7_Total_Energy_ev	-5753.7609
PM7_Electronic_Energy_ev	-53744.86892
PM7_Dipole_Debye	2.43819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	379.79
PM7_COSMO_Volue_cubic_ang	508.37
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.760427378190255
OPENEYE_Name	(2~{S},3~{S})-2-amino-~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfamoyl]-3-methyl-pentanamide
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNS(=O)(=O)NC(=O)C(C(C)CC)N)O)O
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NS(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N)C
InChI	1/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/f/h23H,18H2
InChI_3D	1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
AuxInfo	1/1/N:11,12,14,13,1,2,16,9,15,3,7,8,5,4,6,10,22,21,18,17,19,24,23,20,29,30,25,26,27,28,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:57cCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;;s9;s11;s6;s12s14s15;d1s4;s1d5;d2s3;s2s4s10;s5;s15;s6;s13;d6;;;s9s10;s7;s8;s23s24d26d27;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s22;s22;s23;s24;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.1904,-6.985,0;2.1967,-5.1037,0;2.8661,-4.3588,0;1.2839,-4.6955,0;2.3665,-3.4907,0;-6.1027,-7.8183,0;-4.3548,-6.4236,0;.7438,-6.3601,0;-5.1246,-7.61,0;-3.1685,-7.1934,0;-4.1465,-7.4017,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-2.9602,-8.1714,0;-1.521,-7.7279,0;.4352,-7.3113,0;-1.8818,-6.0339,0;-.3346,-8.4977,0;-.7512,-6.5415,0;1.384,-3.7002,0;3.6126,-6.1321,0;4.2825,-3.331,0;-.5429,-7.5196,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.9464,-5.5365,0;3.2007,-4.7303,0;.7945,-4.5928,0;2.8234,-3.2876,0;-6.2068,-7.3293,0;-5.9985,-8.3073,0;-6.5917,-7.9225,0;-3.8658,-6.3195,0;-4.8439,-6.5278,0;-4.459,-5.9346,0;1.2194,-6.5144,0;.2682,-6.2058,0;-5.0204,-8.099,0;-5.2288,-7.121,0;-3.2726,-6.7043,0;-4.0424,-7.8907,0;-.433,1.25,0;.433,1.25,0;-3.3316,-8.5061,0;-2.4846,-8.3257,0;-1.6753,-8.2035,0;.7699,-7.6827,0;3.5604,-6.6294,0;4.7391,-3.5346,0;
Duplicates	DB01755_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p0.sdf