CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07173 (6561)

Formula C₁₁H₁₃IN₄O₃

MW 376.15

InChIKey NTXUAWGNGBSCRS-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

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 0.12

logP 0.8384

PSA 106.42

MR 76.434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.30044

PM7_Total_Energy_ev -3379.98536

PM7_Electronic_Energy_ev -22834.3641

PM7_Dipole_Debye 5.20398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 281.4

PM7_COSMO_Volue_cubic_ang 318.11

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.3537452428024217

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

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

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

InChI 1/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:11,1,2,9,4,3,7,8,6,5,10,19,15,13,12,14,17,18,16/F:m/rA:32cCCCCCCCCCCCNNNNOOOIHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;;s7;s7;s8;s9;d2s5;s2d6;s1s5s10;s6;s9s10;s7;s8;s4;s1;s2;s7;s8;s9;s10;s11;s11;s11;s15;s15;s17;s18;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;1.3943,-3.7857,0;.415,-3.5764,0;1.893,-2.919,0;.309,-2.5805,0;3.3083,-3.9484,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.227,-2.1725,0;.8532,-5.45,0;-1.335,-3.5773,0;.309,.951,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.8512,-3.9888,0;.3625,-4.0737,0;2.2285,-2.5483,0;-.18,-2.6847,0;3.0142,-4.3527,0;3.6024,-3.544,0;3.7126,-4.2425,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.1876,-5.8216,0;-1.5848,-4.0104,0;

Duplicates DB07173

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07173.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07173.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07173.sdf

Formula	C₁₁H₁₃IN₄O₃
MW	376.15
InChIKey	NTXUAWGNGBSCRS-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
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	0.12
logP	0.8384
PSA	106.42
MR	76.434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.30044
PM7_Total_Energy_ev	-3379.98536
PM7_Electronic_Energy_ev	-22834.3641
PM7_Dipole_Debye	5.20398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	281.4
PM7_COSMO_Volue_cubic_ang	318.11
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.3537452428024217
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydrofuran-3,4-diol
SMILES	c1c(c2c(n1C3C(C(C(O3)C)O)O)ncnc2N)I
Canonical_SMILES	C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
InChI	1/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:11,1,2,9,4,3,7,8,6,5,10,19,15,13,12,14,17,18,16/F:m/rA:32cCCCCCCCCCCCNNNNOOOIHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;;s7;s7;s8;s9;d2s5;s2d6;s1s5s10;s6;s9s10;s7;s8;s4;s1;s2;s7;s8;s9;s10;s11;s11;s11;s15;s15;s17;s18;/rC:.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;1.3943,-3.7857,0;.415,-3.5764,0;1.893,-2.919,0;.309,-2.5805,0;3.3083,-3.9484,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.227,-2.1725,0;.8532,-5.45,0;-1.335,-3.5773,0;.309,.951,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.8512,-3.9888,0;.3625,-4.0737,0;2.2285,-2.5483,0;-.18,-2.6847,0;3.0142,-4.3527,0;3.6024,-3.544,0;3.7126,-4.2425,0;-2.2588,1.4469,0;-1.3928,1.4469,0;1.1876,-5.8216,0;-1.5848,-4.0104,0;
Duplicates	DB07173
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07173.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07173.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07173.sdf