CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191701 (2534032)

Formula C₁₆H₁₇N₅O₄

MW 343.34

InChIKey SPNLVTMXPCDQLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP -0.1918

PSA 126.41

MR 86.4664

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.41852

PM7_Total_Energy_ev -4305.41759

PM7_Electronic_Energy_ev -33284.294

PM7_Dipole_Debye 4.93687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 332.05

PM7_COSMO_Volue_cubic_ang 384.41

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.000037009063444

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

SMILES c1c(cncn1)c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cncnc1

InChI 1/C16H17N5O4/c1-8-12-10(9-2-17-6-18-3-9)4-21(15(12)20-7-19-8)16-14(24)13(23)11(5-22)25-16/h2-4,6-7,11,13-14,16,22-24H,5H2,1H3

InChI_3D 1S/C16H17N5O4/c1-8-12-10(9-2-17-6-18-3-9)4-21(15(12)20-7-19-8)16-14(24)13(23)11(5-22)25-16/h2-4,6-7,11,13-14,16,22-24H,5H2,1H3/t11-,13-,14-,16-/m1/s1

AuxInfo 1/0/N:15,1,2,3,16,4,5,9,7,8,13,6,11,12,10,14,17,18,19,20,21,25,23,24,22/E:(2,3)(17,18)/rA:42cCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s6s7;d6;s6;;s11;s11;s12;s9;s13;s1d4;d2s4;d5s9;s5d10;s3s10s14;s13s14;s11;s12;s16;s1;s2;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s23;s24;s25;/rC:-.1306,2.4122,0;1.5187,1.8736,0;.592,-.8146,0;1.1602,3.5712,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;-1.8258,.1969,0;-.9578,-1.3181,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;.1757,3.3693,0;1.8317,2.8233,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;-.6196,2.3075,0;1.8527,1.5015,0;1.092,-.8146,0;1.3168,4.0461,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-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 CHEMBL5191701

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191701.sdf

Formula	C₁₆H₁₇N₅O₄
MW	343.34
InChIKey	SPNLVTMXPCDQLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	-0.1918
PSA	126.41
MR	86.4664
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.41852
PM7_Total_Energy_ev	-4305.41759
PM7_Electronic_Energy_ev	-33284.294
PM7_Dipole_Debye	4.93687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	332.05
PM7_COSMO_Volue_cubic_ang	384.41
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.000037009063444
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(4-methyl-5-pyrimidin-5-yl-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol
SMILES	c1c(cncn1)c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1cncnc1
InChI	1/C16H17N5O4/c1-8-12-10(9-2-17-6-18-3-9)4-21(15(12)20-7-19-8)16-14(24)13(23)11(5-22)25-16/h2-4,6-7,11,13-14,16,22-24H,5H2,1H3
InChI_3D	1S/C16H17N5O4/c1-8-12-10(9-2-17-6-18-3-9)4-21(15(12)20-7-19-8)16-14(24)13(23)11(5-22)25-16/h2-4,6-7,11,13-14,16,22-24H,5H2,1H3/t11-,13-,14-,16-/m1/s1
AuxInfo	1/0/N:15,1,2,3,16,4,5,9,7,8,13,6,11,12,10,14,17,18,19,20,21,25,23,24,22/E:(2,3)(17,18)/rA:42cCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s6s7;d6;s6;;s11;s11;s12;s9;s13;s1d4;d2s4;d5s9;s5d10;s3s10s14;s13s14;s11;s12;s16;s1;s2;s3;s4;s5;s11;s12;s13;s14;s15;s15;s15;s16;s16;s23;s24;s25;/rC:-.1306,2.4122,0;1.5187,1.8736,0;.592,-.8146,0;1.1602,3.5712,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;-1.8258,.1969,0;-.9578,-1.3181,0;.1392,-4.1935,0;.8085,-3.4486,0;-.7737,-3.7853,0;.309,-2.5805,0;-1.8258,1.1969,0;-2.4863,-3.4256,0;.1757,3.3693,0;1.8317,2.8233,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-.6735,-2.79,0;1.5551,-5.2219,0;2.2249,-2.4208,0;-3.465,-3.2201,0;-.6196,2.3075,0;1.8527,1.5015,0;1.092,-.8146,0;1.3168,4.0461,0;-3.1265,-1.5674,0;-.1112,-4.6263,0;1.1432,-3.8201,0;-.928,-4.2609,0;.7659,-2.3774,0;-2.3258,1.1969,0;-1.3258,1.1969,0;-1.8258,1.6969,0;-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	CHEMBL5191701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191701.sdf