CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01755_p7 (1988)

Formula C₁₆H₂₇N₈O₆S

MW 459.5

InChIKey XVTRBLLRODNOJV-DIRHYVDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.23

logP -0.9213

PSA 230.6

MR 109.086

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.77333

PM7_Total_Energy_ev -5761.02931

PM7_Electronic_Energy_ev -54431.30181

PM7_Dipole_Debye 6.88474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.363

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 380.85

PM7_COSMO_Volue_cubic_ang 505.25

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 12.363

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -8.04

PM7_Electronigativity_ev 8.04

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 7.4764746703678

OPENEYE_Name [(1~{S},2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfamoylcarbamoyl]-2-methyl-butyl]ammonium

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNS(=O)(=O)NC(=O)C(C(C)CC)[NH3+])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)[NH3+])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)/p+1/fC16H27N8O6S/h17,23H,18H2/q+1

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)/p+1/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:58cCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;7.3227,-3.0056,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;7.6691,-6.1489,0;9.0675,-4.404,0;4.3898,-2.3745,0;7.8795,-5.1713,0;8.3003,-3.216,0;8.0899,-4.1937,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.5107,-2.2384,0;7.0161,-2.0538,0;5.0608,-1.633,0;6.6516,-3.7471,0;5.8281,-2.821,0;6.2488,-.8658,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.0384,-1.8434,0;-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;8.1579,-6.2541,0;7.1803,-6.0437,0;7.5639,-6.6377,0;9.1727,-3.9152,0;8.9623,-4.8929,0;9.5563,-4.5092,0;4.0191,-2.039,0;4.7605,-2.71,0;7.3907,-5.0661,0;8.3683,-5.2765,0;8.7891,-3.3212,0;7.6011,-4.0885,0;-.433,1.25,0;.433,1.25,0;8.9995,-2.3436,0;8.0219,-2.1332,0;7.3516,-1.6831,0;4.9075,-1.1571,0;3.0134,-6.0185,0;.241,-4.2073,0;8.6159,-1.7496,0;

Duplicates DB01755_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p7.sdf

Formula	C₁₆H₂₇N₈O₆S
MW	459.5
InChIKey	XVTRBLLRODNOJV-DIRHYVDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.23
logP	-0.9213
PSA	230.6
MR	109.086
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.77333
PM7_Total_Energy_ev	-5761.02931
PM7_Electronic_Energy_ev	-54431.30181
PM7_Dipole_Debye	6.88474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.363
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	380.85
PM7_COSMO_Volue_cubic_ang	505.25
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	12.363
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-8.04
PM7_Electronigativity_ev	8.04
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	7.4764746703678
OPENEYE_Name	[(1~{S},2~{S})-1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfamoylcarbamoyl]-2-methyl-butyl]ammonium
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNS(=O)(=O)NC(=O)C(C(C)CC)[NH3+])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)[NH3+])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)/p+1/fC16H27N8O6S/h17,23H,18H2/q+1
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)/p+1/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:58cCCCCCCCCCCCCCCCCNNNNNN+NNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;7.3227,-3.0056,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;7.6691,-6.1489,0;9.0675,-4.404,0;4.3898,-2.3745,0;7.8795,-5.1713,0;8.3003,-3.216,0;8.0899,-4.1937,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.5107,-2.2384,0;7.0161,-2.0538,0;5.0608,-1.633,0;6.6516,-3.7471,0;5.8281,-2.821,0;6.2488,-.8658,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;6.0384,-1.8434,0;-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;8.1579,-6.2541,0;7.1803,-6.0437,0;7.5639,-6.6377,0;9.1727,-3.9152,0;8.9623,-4.8929,0;9.5563,-4.5092,0;4.0191,-2.039,0;4.7605,-2.71,0;7.3907,-5.0661,0;8.3683,-5.2765,0;8.7891,-3.3212,0;7.6011,-4.0885,0;-.433,1.25,0;.433,1.25,0;8.9995,-2.3436,0;8.0219,-2.1332,0;7.3516,-1.6831,0;4.9075,-1.1571,0;3.0134,-6.0185,0;.241,-4.2073,0;8.6159,-1.7496,0;
Duplicates	DB01755_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01755_p7.sdf