CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194808 (2537445)

Formula C₁₅H₂₀N₄O₅

MW 336.35

InChIKey CIUNFGKKZJUFCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -1.0556

PSA 113.1

MR 86.2014

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.34317

PM7_Total_Energy_ev -4332.09455

PM7_Electronic_Energy_ev -32924.95717

PM7_Dipole_Debye 5.09543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 328.01

PM7_COSMO_Volue_cubic_ang 375.87

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 2.384426593137255

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

SMILES c1cn(c2c1c(ncn2)N3CCOCC3)C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N1CCOCC1

InChI 1/C15H20N4O5/c20-7-10-11(21)12(22)15(24-10)19-2-1-9-13(16-8-17-14(9)19)18-3-5-23-6-4-18/h1-2,8,10-12,15,20-22H,3-7H2

InChI_3D 1S/C15H20N4O5/c20-7-10-11(21)12(22)15(24-10)19-2-1-9-13(16-8-17-14(9)19)18-3-5-23-6-4-18/h1-2,8,10-12,15,20-22H,3-7H2/t10-,11-,12-,15-/m1/s1

AuxInfo 1/0/N:1,2,7,8,9,10,15,3,4,13,11,12,6,5,14,17,16,19,18,24,22,23,20,21/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s7;s8;;s11;s11;s12;s13;d3s5;s3d6;s2s5s14;s6s7s8;s9s10;s13s14;s11;s12;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s22;s23;s24;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;.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;-1.8258,3.2073,0;-.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;-2.8634,1.2242,0;-3.1858,1.7807,0;-.4658,1.7807,0;-.7882,1.2242,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.7854,3.1688,0;-.4661,2.6118,0;-.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;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5194808

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194808.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194808.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194808.sdf

Formula	C₁₅H₂₀N₄O₅
MW	336.35
InChIKey	CIUNFGKKZJUFCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-1.0556
PSA	113.1
MR	86.2014
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.34317
PM7_Total_Energy_ev	-4332.09455
PM7_Electronic_Energy_ev	-32924.95717
PM7_Dipole_Debye	5.09543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	328.01
PM7_COSMO_Volue_cubic_ang	375.87
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	2.384426593137255
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(4-morpholinopyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol
SMILES	c1cn(c2c1c(ncn2)N3CCOCC3)C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N1CCOCC1
InChI	1/C15H20N4O5/c20-7-10-11(21)12(22)15(24-10)19-2-1-9-13(16-8-17-14(9)19)18-3-5-23-6-4-18/h1-2,8,10-12,15,20-22H,3-7H2
InChI_3D	1S/C15H20N4O5/c20-7-10-11(21)12(22)15(24-10)19-2-1-9-13(16-8-17-14(9)19)18-3-5-23-6-4-18/h1-2,8,10-12,15,20-22H,3-7H2/t10-,11-,12-,15-/m1/s1
AuxInfo	1/0/N:1,2,7,8,9,10,15,3,4,13,11,12,6,5,14,17,16,19,18,24,22,23,20,21/E:(3,4)(5,6)/rA:44cCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;s4;;;s7;s8;;s11;s11;s12;s13;d3s5;s3d6;s2s5s14;s6s7s8;s9s10;s13s14;s11;s12;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s22;s23;s24;/rC:;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6933,1.6944,0;-.9583,1.6944,0;-2.6933,2.6996,0;-.9583,2.6996,0;.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;-1.8258,3.2073,0;-.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;-2.8634,1.2242,0;-3.1858,1.7807,0;-.4658,1.7807,0;-.7882,1.2242,0;-3.1855,2.6118,0;-2.8662,3.1688,0;-.7854,3.1688,0;-.4661,2.6118,0;-.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;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5194808
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194808.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194808.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194808.sdf