CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04604 (4914)

Formula C₁₁H₁₃IN₄O₄

MW 392.15

InChIKey WHSIXKUPQCKWBY-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.1892

PSA 126.65

MR 77.5958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.96836

PM7_Total_Energy_ev -3674.89677

PM7_Electronic_Energy_ev -25021.36346

PM7_Dipole_Debye 5.12705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 291.11

PM7_COSMO_Volue_cubic_ang 330.29

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.3757053152039553

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c(c2c(n1C3C(C(C(O3)CO)O)O)ncnc2N)I

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I

InChI 1/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:1,11,2,4,9,3,7,8,6,5,10,20,15,13,12,14,19,17,18,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOIHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;;s7;s7;s8;s9;d2s5;s2d6;s1s5s10;s6;s9s10;s7;s8;s11;s4;s1;s2;s7;s8;s9;s10;s11;s11;s15;s15;s17;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;-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;.309,.951,0;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;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates DB04604

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04604.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04604.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04604.sdf

Formula	C₁₁H₁₃IN₄O₄
MW	392.15
InChIKey	WHSIXKUPQCKWBY-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.1892
PSA	126.65
MR	77.5958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.96836
PM7_Total_Energy_ev	-3674.89677
PM7_Electronic_Energy_ev	-25021.36346
PM7_Dipole_Debye	5.12705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	291.11
PM7_COSMO_Volue_cubic_ang	330.29
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.3757053152039553
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c(c2c(n1C3C(C(C(O3)CO)O)O)ncnc2N)I
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
InChI	1/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:1,11,2,4,9,3,7,8,6,5,10,20,15,13,12,14,19,17,18,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOIHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;;s7;s7;s8;s9;d2s5;s2d6;s1s5s10;s6;s9s10;s7;s8;s11;s4;s1;s2;s7;s8;s9;s10;s11;s11;s15;s15;s17;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;-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;.309,.951,0;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;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	DB04604
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04604.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04604.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04604.sdf