CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13916 (11691)

Formula C₁₂H₁₃N₅O₄

MW 291.27

InChIKey XOKJUSAYZUAMGJ-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -0.92212

PSA 150.44

MR 69.5938

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.23213

PM7_Total_Energy_ev -3760.07955

PM7_Electronic_Energy_ev -25913.73035

PM7_Dipole_Debye 5.73116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 286.37

PM7_COSMO_Volue_cubic_ang 319.99

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.7667239313666467

OPENEYE_Name 4-amino-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

SMILES C(#N)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)n1cc(c2c1ncnc2N)C#N

InChI 1/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/f/h14H2

InChI_3D 1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

AuxInfo 1/1/N:1,2,12,3,4,10,5,8,9,7,6,11,13,17,15,14,16,21,19,20,18/F:m/rA:34cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;;s1d2;s4;d5;s5;;s8;s8;s9;s10;t1;d3s6;s3d7;s2s6s11;s7;s10s11;s8;s9;s12;s2;s3;s8;s9;s10;s11;s12;s12;s17;s17;s19;s20;s21;/rC:.309,.951,0;.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;.6181,1.9021,0;-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;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 DB13916

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13916.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13916.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13916.sdf

Formula	C₁₂H₁₃N₅O₄
MW	291.27
InChIKey	XOKJUSAYZUAMGJ-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-0.92212
PSA	150.44
MR	69.5938
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.23213
PM7_Total_Energy_ev	-3760.07955
PM7_Electronic_Energy_ev	-25913.73035
PM7_Dipole_Debye	5.73116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	286.37
PM7_COSMO_Volue_cubic_ang	319.99
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.7667239313666467
OPENEYE_Name	4-amino-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILES	C(#N)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)n1cc(c2c1ncnc2N)C#N
InChI	1/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/f/h14H2
InChI_3D	1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
AuxInfo	1/1/N:1,2,12,3,4,10,5,8,9,7,6,11,13,17,15,14,16,21,19,20,18/F:m/rA:34cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;;s1d2;s4;d5;s5;;s8;s8;s9;s10;t1;d3s6;s3d7;s2s6s11;s7;s10s11;s8;s9;s12;s2;s3;s8;s9;s10;s11;s12;s12;s17;s17;s19;s20;s21;/rC:.309,.951,0;.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;.6181,1.9021,0;-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;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	DB13916
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13916.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13916.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13916.sdf