CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07052 (6403)

Formula C₁₂H₁₇N₅O₃S

MW 311.36

InChIKey HMXHURAGFHWODC-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.362

PSA 144.61

MR 78.717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.74623

PM7_Total_Energy_ev -3696.07482

PM7_Electronic_Energy_ev -26666.69558

PM7_Dipole_Debye 4.51497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 308.7

PM7_COSMO_Volue_cubic_ang 345.33

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 2.662380019709288

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

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

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

InChI 1/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

AuxInfo 1/1/N:10,12,11,1,2,8,3,6,7,5,4,9,17,14,13,15,16,19,20,18,21/F:m/rA:38cCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s6;s7;s11s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s17;s17;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.4029,-.1501,0;4.3898,-2.3745,0;5.7318,-.8916,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.0608,-1.633,0;-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;6.7736,-.4856,0;6.0321,.1854,0;6.7384,.2206,0;4.7605,-2.71,0;4.0191,-2.039,0;5.3611,-.5561,0;6.1026,-1.2271,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates DB07052

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07052.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07052.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07052.sdf

Formula	C₁₂H₁₇N₅O₃S
MW	311.36
InChIKey	HMXHURAGFHWODC-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.362
PSA	144.61
MR	78.717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.74623
PM7_Total_Energy_ev	-3696.07482
PM7_Electronic_Energy_ev	-26666.69558
PM7_Dipole_Debye	4.51497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	308.7
PM7_COSMO_Volue_cubic_ang	345.33
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	2.662380019709288
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CSCC)O)O
Canonical_SMILES	CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
AuxInfo	1/1/N:10,12,11,1,2,8,3,6,7,5,4,9,17,14,13,15,16,19,20,18,21/F:m/rA:38cCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;;s8;s10;d1s4;s1d5;d2s3;s2s4s9;s5;s8s9;s6;s7;s11s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s17;s17;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.4029,-.1501,0;4.3898,-2.3745,0;5.7318,-.8916,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.0608,-1.633,0;-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;6.7736,-.4856,0;6.0321,.1854,0;6.7384,.2206,0;4.7605,-2.71,0;4.0191,-2.039,0;5.3611,-.5561,0;6.1026,-1.2271,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	DB07052
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07052.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07052.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07052.sdf