CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01752_p7 (1985)

Formula C₁₄H₂₀N₆O₅S

MW 384.41

InChIKey ZJUKTBDSGOFHSH-VWQLQBLWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.34

logP -1.5727

PSA 209.55

MR 94.0679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.3399

PM7_Total_Energy_ev -4758.43227

PM7_Electronic_Energy_ev -39101.56349

PM7_Dipole_Debye 9.30836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 335.84

PM7_COSMO_Volue_cubic_ang 421.09

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.5133145096731155

OPENEYE_Name (2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]-2-azaniumyl-butanoate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]

InChI 1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/f/h15H,16H2

InChI_3D 1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1

AuxInfo 1/1/N:12,13,11,1,2,14,9,3,7,8,5,4,10,6,20,19,16,15,17,18,24,25,21,23,22,26/E:(23,24)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNNNNN+OOO-OOSHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s12;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s14;d6;s9s10;s6;s7;s8;s11s13;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;s20;s20;s24;s25;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.3696,-1.8218,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.5538,-2.5949,0;-3.4193,-1.5105,0;1.1523,-2.9869,0;-5.1144,-1.1545,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-4.6779,-3.2898,0;-.433,1.25,0;.433,1.25,0;-5.6565,-3.0842,0;-6.0431,-2.4922,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-5.451,-2.1056,0;

Duplicates DB01752_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01752_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01752_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01752_p7.sdf

Formula	C₁₄H₂₀N₆O₅S
MW	384.41
InChIKey	ZJUKTBDSGOFHSH-VWQLQBLWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.34
logP	-1.5727
PSA	209.55
MR	94.0679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.3399
PM7_Total_Energy_ev	-4758.43227
PM7_Electronic_Energy_ev	-39101.56349
PM7_Dipole_Debye	9.30836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	335.84
PM7_COSMO_Volue_cubic_ang	421.09
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.5133145096731155
OPENEYE_Name	(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/f/h15H,16H2
InChI_3D	1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1
AuxInfo	1/1/N:12,13,11,1,2,14,9,3,7,8,5,4,10,6,20,19,16,15,17,18,24,25,21,23,22,26/E:(23,24)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNNNNN+OOO-OOSHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;s9;;s12;s6s12;d1s4;s1d5;d2s3;s2s4s10;s5;s14;d6;s9s10;s6;s7;s8;s11s13;s1;s2;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;s20;s20;s24;s25;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-4.3696,-1.8218,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;-4.5751,-2.8004,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-5.5538,-2.5949,0;-3.4193,-1.5105,0;1.1523,-2.9869,0;-5.1144,-1.1545,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-4.6779,-3.2898,0;-.433,1.25,0;.433,1.25,0;-5.6565,-3.0842,0;-6.0431,-2.4922,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-5.451,-2.1056,0;
Duplicates	DB01752_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01752_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01752_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01752_p7.sdf