CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195584 (2538320)

Formula C₁₃H₁₈N₄O₄

MW 294.31

InChIKey QGNSSDRKMMRAFE-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -0.4524

PSA 112.66

MR 74.5871

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.53526

PM7_Total_Energy_ev -3764.77599

PM7_Electronic_Energy_ev -26777.0965

PM7_Dipole_Debye 5.50716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.273

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 303.08

PM7_COSMO_Volue_cubic_ang 333.48

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.273

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.1165

PM7_Electronigativity_ev 4.1165

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.0384424696258874

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

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

Canonical_SMILES CCNc1ncnc2c1ccn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C13H18N4O4/c1-2-14-11-7-3-4-17(12(7)16-6-15-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,2,5H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C13H18N4O4/c1-2-14-11-7-3-4-17(12(7)16-6-15-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,2,5H2,1H3,(H,14,15,16)/t8-,9-,10-,13-/m1/s1

AuxInfo 1/1/N:11,13,1,2,12,3,4,9,7,8,6,5,10,17,15,14,16,21,19,20,18/F:m/rA:39cCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;s9;s11;d3s5;s3d6;s2s5s10;s6s13;s9s10;s7;s8;s12;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s19;s20;s21;/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;-3.5579,2.1969,0;-2.4863,-3.4256,0;-2.6918,1.6969,0;-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;-3.8079,1.7639,0;-3.3079,2.6299,0;-3.9909,2.4469,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5195584

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195584.sdf

Formula	C₁₃H₁₈N₄O₄
MW	294.31
InChIKey	QGNSSDRKMMRAFE-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-0.4524
PSA	112.66
MR	74.5871
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.53526
PM7_Total_Energy_ev	-3764.77599
PM7_Electronic_Energy_ev	-26777.0965
PM7_Dipole_Debye	5.50716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.273
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	303.08
PM7_COSMO_Volue_cubic_ang	333.48
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.273
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.1165
PM7_Electronigativity_ev	4.1165
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.0384424696258874
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[4-(ethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c2c1c(ncn2)NCC)C3C(C(C(O3)CO)O)O
Canonical_SMILES	CCNc1ncnc2c1ccn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C13H18N4O4/c1-2-14-11-7-3-4-17(12(7)16-6-15-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,2,5H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C13H18N4O4/c1-2-14-11-7-3-4-17(12(7)16-6-15-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,2,5H2,1H3,(H,14,15,16)/t8-,9-,10-,13-/m1/s1
AuxInfo	1/1/N:11,13,1,2,12,3,4,9,7,8,6,5,10,17,15,14,16,21,19,20,18/F:m/rA:39cCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;s7;s7;s8;;s9;s11;d3s5;s3d6;s2s5s10;s6s13;s9s10;s7;s8;s12;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s19;s20;s21;/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;-3.5579,2.1969,0;-2.4863,-3.4256,0;-2.6918,1.6969,0;-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;-3.8079,1.7639,0;-3.3079,2.6299,0;-3.9909,2.4469,0;-2.5891,-3.915,0;-2.3835,-2.9363,0;-2.4418,2.1299,0;-2.9418,1.2639,0;-1.3928,1.4469,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5195584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195584.sdf