CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199891 (2542884)

Formula C₁₇H₁₈N₄O₄

MW 342.35

InChIKey VRIDHTKOKYPGID-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.4132

PSA 113.52

MR 88.6714

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.68281

PM7_Total_Energy_ev -4255.70207

PM7_Electronic_Energy_ev -33208.31337

PM7_Dipole_Debye 4.81819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 334.65

PM7_COSMO_Volue_cubic_ang 388.06

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.828043099331423

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

SMILES c1cnccc1c2cn(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)c1ccncc1

InChI 1/C17H18N4O4/c1-9-13-11(10-2-4-18-5-3-10)6-21(16(13)20-8-19-9)17-15(24)14(23)12(7-22)25-17/h2-6,8,12,14-15,17,22-24H,7H2,1H3

InChI_3D 1S/C17H18N4O4/c1-9-13-11(10-2-4-18-5-3-10)6-21(16(13)20-8-19-9)17-15(24)14(23)12(7-22)25-17/h2-6,8,12,14-15,17,22-24H,7H2,1H3/t12-,14-,15-,17-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,17,6,10,8,9,14,7,12,13,11,15,18,19,20,21,25,23,24,22/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;d7;s7;;s12;s12;s13;s10;s14;s3d4;d6s10;s6d11;s5s11s15;s14s15;s12;s13;s17;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-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;1.1622,3.5763,0;-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;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;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;-2.3258,1.1969,0;-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 CHEMBL5199891

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199891.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199891.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199891.sdf

Formula	C₁₇H₁₈N₄O₄
MW	342.35
InChIKey	VRIDHTKOKYPGID-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.4132
PSA	113.52
MR	88.6714
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.68281
PM7_Total_Energy_ev	-4255.70207
PM7_Electronic_Energy_ev	-33208.31337
PM7_Dipole_Debye	4.81819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	334.65
PM7_COSMO_Volue_cubic_ang	388.06
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.828043099331423
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[4-methyl-5-(4-pyridyl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
SMILES	c1cnccc1c2cn(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)c1ccncc1
InChI	1/C17H18N4O4/c1-9-13-11(10-2-4-18-5-3-10)6-21(16(13)20-8-19-9)17-15(24)14(23)12(7-22)25-17/h2-6,8,12,14-15,17,22-24H,7H2,1H3
InChI_3D	1S/C17H18N4O4/c1-9-13-11(10-2-4-18-5-3-10)6-21(16(13)20-8-19-9)17-15(24)14(23)12(7-22)25-17/h2-6,8,12,14-15,17,22-24H,7H2,1H3/t12-,14-,15-,17-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,17,6,10,8,9,14,7,12,13,11,15,18,19,20,21,25,23,24,22/E:(2,3)(4,5)/rA:43cCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;d7;s7;;s12;s12;s13;s10;s14;s3d4;d6s10;s6d11;s5s11s15;s14s15;s12;s13;s17;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s16;s16;s17;s17;s23;s24;s25;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-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;1.1622,3.5763,0;-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;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;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;-2.3258,1.1969,0;-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	CHEMBL5199891
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199891.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199891.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199891.sdf