CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02933 (3210)

Formula C₁₂H₁₆N₄O₃S

MW 296.34

InChIKey WBPLMFVTQMIPLW-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.5769

PSA 131.72

MR 76.115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.5579

PM7_Total_Energy_ev -3496.51512

PM7_Electronic_Energy_ev -24665.66313

PM7_Dipole_Debye 6.05179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 295

PM7_COSMO_Volue_cubic_ang 333.26

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.2245002098069775

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol

SMILES c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CSC)O)O

Canonical_SMILES CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N

InChI 1/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

AuxInfo 1/1/N:11,1,2,12,3,4,9,7,8,6,5,10,16,14,13,15,18,19,17,20/F:m/rA:36cCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;s9;d3s5;s3d6;s2s5s10;s6;s9s10;s7;s8;s11s12;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s16;s16;s18;s19;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-4.4436,-3.0146,0;-2.4863,-3.4256,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-4.3408,-2.5253,0;-4.5464,-3.5039,0;-4.9329,-2.9118,0;-2.3835,-2.9363,0;-2.5891,-3.915,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;

Duplicates DB02933

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02933.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02933.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02933.sdf

Formula	C₁₂H₁₆N₄O₃S
MW	296.34
InChIKey	WBPLMFVTQMIPLW-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.5769
PSA	131.72
MR	76.115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.5579
PM7_Total_Energy_ev	-3496.51512
PM7_Electronic_Energy_ev	-24665.66313
PM7_Dipole_Debye	6.05179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	295
PM7_COSMO_Volue_cubic_ang	333.26
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.2245002098069775
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CSC)O)O
Canonical_SMILES	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N
InChI	1/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
AuxInfo	1/1/N:11,1,2,12,3,4,9,7,8,6,5,10,16,14,13,15,18,19,17,20/F:m/rA:36cCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;s9;d3s5;s3d6;s2s5s10;s6;s9s10;s7;s8;s11s12;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s16;s16;s18;s19;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-4.4436,-3.0146,0;-2.4863,-3.4256,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-4.3408,-2.5253,0;-4.5464,-3.5039,0;-4.9329,-2.9118,0;-2.3835,-2.9363,0;-2.5891,-3.915,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;
Duplicates	DB02933
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02933.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02933.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02933.sdf