CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02162 (2426)

Formula C₁₂H₁₈N₆O₆S

MW 374.37

InChIKey ONCSLXAPOGUODU-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.47

logP -0.0485

PSA 183.09

MR 83.9767

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.47178

PM7_Total_Energy_ev -4781.66427

PM7_Electronic_Energy_ev -36340.1306

PM7_Dipole_Debye 3.21572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 343.87

PM7_COSMO_Volue_cubic_ang 395.06

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 3.005129531413918

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

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

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

InChI 1/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

AuxInfo 1/1/N:10,12,11,1,2,8,3,6,7,5,4,9,17,14,13,15,18,16,22,23,19,20,24,21,25/E:(21,22)/F:m/E:m/CRV:25.6/rA:43cCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;d1s4;s1d5;d2s3;s2s4s9;s5;s12;;;s8s9;s6;s7;s11;s18d19d20s24;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s17;s17;s18;s22;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.473,-5.2844,0;.512,-5.6468,0;-1.2647,-6.2625,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.962,-5.3886,0;-.984,-5.1803,0;-1.5772,-4.7954,0;.9876,-5.8011,0;.0365,-5.4925,0;-.7757,-6.1583,0;-1.7537,-6.3666,0;-.433,1.25,0;.433,1.25,0;-1.4278,-7.5753,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB02162

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02162.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02162.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02162.sdf

Formula	C₁₂H₁₈N₆O₆S
MW	374.37
InChIKey	ONCSLXAPOGUODU-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.47
logP	-0.0485
PSA	183.09
MR	83.9767
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.47178
PM7_Total_Energy_ev	-4781.66427
PM7_Electronic_Energy_ev	-36340.1306
PM7_Dipole_Debye	3.21572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	343.87
PM7_COSMO_Volue_cubic_ang	395.06
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	3.005129531413918
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ~{N}-ethylsulfamate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COS(=O)(=O)NCC)O)O
Canonical_SMILES	CCNS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
AuxInfo	1/1/N:10,12,11,1,2,8,3,6,7,5,4,9,17,14,13,15,18,16,22,23,19,20,24,21,25/E:(21,22)/F:m/E:m/CRV:25.6/rA:43cCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;d1s4;s1d5;d2s3;s2s4s9;s5;s12;;;s8s9;s6;s7;s11;s18d19d20s24;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s17;s17;s18;s22;s23;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.473,-5.2844,0;.512,-5.6468,0;-1.2647,-6.2625,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0564,-7.2405,0;-.4138,-8.5003,0;.846,-7.8578,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.962,-5.3886,0;-.984,-5.1803,0;-1.5772,-4.7954,0;.9876,-5.8011,0;.0365,-5.4925,0;-.7757,-6.1583,0;-1.7537,-6.3666,0;-.433,1.25,0;.433,1.25,0;-1.4278,-7.5753,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB02162
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02162.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02162.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02162.sdf