CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07413_p0 (6856)

Formula C₂₂H₃₈N₆O₃S

MW 466.64

InChIKey CJIJFWHOTNCRDA-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.4633

PSA 156.64

MR 129.589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.2353

PM7_Total_Energy_ev -5394.9586

PM7_Electronic_Energy_ev -50798.42154

PM7_Dipole_Debye 2.11463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 486.85

PM7_COSMO_Volue_cubic_ang 588.5

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.7770302424393902

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(decylamino)ethylsulfanylmethyl]tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCCNCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/f/h23H2

InChI_3D 1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1

AuxInfo 1/1/N:10,12,13,14,15,16,17,18,19,20,21,22,11,1,2,8,3,6,7,5,4,9,27,28,24,23,25,26,30,31,29,32/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;;s21;d1s4;s1d5;d2s3;s2s4s9;s5;s20s21;s8s9;s6;s7;s11s22;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s30;s31;/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;-7.6885,6.7026,0;-.6605,-3.6225,0;-7.3771,5.7523,0;-7.0658,4.802,0;-6.7545,3.8517,0;-6.4431,2.9014,0;-6.1318,1.9511,0;-5.8205,1.0008,0;-5.5091,.0505,0;-5.1978,-.8998,0;-4.8864,-1.8501,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-4.5751,-2.8004,0;1.1523,-2.9869,0;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;-7.2133,6.8582,0;-8.1636,6.5469,0;-7.8441,7.1777,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.902,5.9079,0;-7.8523,5.5966,0;-6.5906,4.9576,0;-7.5409,4.6463,0;-6.2793,4.0073,0;-7.2296,3.696,0;-5.968,3.057,0;-6.9183,2.7457,0;-5.6566,2.1067,0;-6.6069,1.7954,0;-5.3453,1.1564,0;-6.2956,.8451,0;-5.034,.2061,0;-5.9843,-.1052,0;-4.7226,-.7442,0;-5.6729,-1.0555,0;-4.4113,-1.6945,0;-5.3616,-2.0058,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.433,1.25,0;.433,1.25,0;-4.9088,-3.1728,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB07413_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p0.sdf

Formula	C₂₂H₃₈N₆O₃S
MW	466.64
InChIKey	CJIJFWHOTNCRDA-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.4633
PSA	156.64
MR	129.589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.2353
PM7_Total_Energy_ev	-5394.9586
PM7_Electronic_Energy_ev	-50798.42154
PM7_Dipole_Debye	2.11463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	486.85
PM7_COSMO_Volue_cubic_ang	588.5
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.7770302424393902
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(decylamino)ethylsulfanylmethyl]tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCCNCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/f/h23H2
InChI_3D	1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
AuxInfo	1/1/N:10,12,13,14,15,16,17,18,19,20,21,22,11,1,2,8,3,6,7,5,4,9,27,28,24,23,25,26,30,31,29,32/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;;s21;d1s4;s1d5;d2s3;s2s4s9;s5;s20s21;s8s9;s6;s7;s11s22;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s30;s31;/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;-7.6885,6.7026,0;-.6605,-3.6225,0;-7.3771,5.7523,0;-7.0658,4.802,0;-6.7545,3.8517,0;-6.4431,2.9014,0;-6.1318,1.9511,0;-5.8205,1.0008,0;-5.5091,.0505,0;-5.1978,-.8998,0;-4.8864,-1.8501,0;-3.5965,-3.006,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-4.5751,-2.8004,0;1.1523,-2.9869,0;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;-7.2133,6.8582,0;-8.1636,6.5469,0;-7.8441,7.1777,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-6.902,5.9079,0;-7.8523,5.5966,0;-6.5906,4.9576,0;-7.5409,4.6463,0;-6.2793,4.0073,0;-7.2296,3.696,0;-5.968,3.057,0;-6.9183,2.7457,0;-5.6566,2.1067,0;-6.6069,1.7954,0;-5.3453,1.1564,0;-6.2956,.8451,0;-5.034,.2061,0;-5.9843,-.1052,0;-4.7226,-.7442,0;-5.6729,-1.0555,0;-4.4113,-1.6945,0;-5.3616,-2.0058,0;-3.6992,-3.4953,0;-3.4937,-2.5166,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.433,1.25,0;.433,1.25,0;-4.9088,-3.1728,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB07413_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07413_p0.sdf