CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03172 (3446)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey HDZZVAMISRMYHH-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

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 -1.82

logP -0.7938

PSA 126.65

MR 64.8788

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.71726

PM7_Total_Energy_ev -3465.05319

PM7_Electronic_Energy_ev -23183.11887

PM7_Dipole_Debye 5.83241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 264.04

PM7_COSMO_Volue_cubic_ang 292.83

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.1985501545043973

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

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

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

InChI 1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:1,2,11,3,4,9,7,8,6,5,10,15,13,12,14,19,17,18,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;s9;d3s5;s3d6;s2s5s10;s6;s9s10;s7;s8;s11;s1;s2;s3;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;.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;-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 DB03172

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03172.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03172.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03172.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	HDZZVAMISRMYHH-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
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	-1.82
logP	-0.7938
PSA	126.65
MR	64.8788
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.71726
PM7_Total_Energy_ev	-3465.05319
PM7_Electronic_Energy_ev	-23183.11887
PM7_Dipole_Debye	5.83241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	264.04
PM7_COSMO_Volue_cubic_ang	292.83
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.1985501545043973
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N
InChI	1/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:1,2,11,3,4,9,7,8,6,5,10,15,13,12,14,19,17,18,16/F:m/rA:33cCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;s9;d3s5;s3d6;s2s5s10;s6;s9s10;s7;s8;s11;s1;s2;s3;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;.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;-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	DB03172
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03172.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03172.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03172.sdf