CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191708 (2534038)

Formula C₁₈H₂₀N₄O₄

MW 356.38

InChIKey MITXKCQSXBFLNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.1816

PSA 126.65

MR 95.2808

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.76552

PM7_Total_Energy_ev -4405.83654

PM7_Electronic_Energy_ev -35094.39113

PM7_Dipole_Debye 6.70016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 354.45

PM7_COSMO_Volue_cubic_ang 409.22

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.3351048877900342

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

SMILES c1cc(ccc1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccc(cc1)N

InChI 1/C18H20N4O4/c1-9-14-12(10-2-4-11(19)5-3-10)6-22(17(14)21-8-20-9)18-16(25)15(24)13(7-23)26-18/h2-6,8,13,15-16,18,23-25H,7,19H2,1H3

InChI_3D 1S/C18H20N4O4/c1-9-14-12(10-2-4-11(19)5-3-10)6-22(17(14)21-8-20-9)18-16(25)15(24)13(7-23)26-18/h2-6,8,13,15-16,18,23-25H,7,19H2,1H3/t13-,15-,16-,18-/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,5,18,6,11,8,10,9,15,7,13,14,12,16,22,19,20,21,26,24,25,23/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;s13;s13;s14;s11;s15;d6s11;s6d12;s5s12s16;s10;s15s16;s13;s14;s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s22;s22;s24;s25;s26;/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;;1.1622,3.5763,0;-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;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.4712,4.5274,0;-.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;1.1366,4.8989,0;1.9603,4.6313,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;

Duplicates CHEMBL5191708

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191708.sdf

Formula	C₁₈H₂₀N₄O₄
MW	356.38
InChIKey	MITXKCQSXBFLNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.1816
PSA	126.65
MR	95.2808
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.76552
PM7_Total_Energy_ev	-4405.83654
PM7_Electronic_Energy_ev	-35094.39113
PM7_Dipole_Debye	6.70016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	354.45
PM7_COSMO_Volue_cubic_ang	409.22
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.3351048877900342
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-[5-(4-aminophenyl)-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)C)C4C(C(C(O4)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2C)c1ccc(cc1)N
InChI	1/C18H20N4O4/c1-9-14-12(10-2-4-11(19)5-3-10)6-22(17(14)21-8-20-9)18-16(25)15(24)13(7-23)26-18/h2-6,8,13,15-16,18,23-25H,7,19H2,1H3
InChI_3D	1S/C18H20N4O4/c1-9-14-12(10-2-4-11(19)5-3-10)6-22(17(14)21-8-20-9)18-16(25)15(24)13(7-23)26-18/h2-6,8,13,15-16,18,23-25H,7,19H2,1H3/t13-,15-,16-,18-/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,5,18,6,11,8,10,9,15,7,13,14,12,16,22,19,20,21,26,24,25,23/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;s13;s13;s14;s11;s15;d6s11;s6d12;s5s12s16;s10;s15s16;s13;s14;s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s22;s22;s24;s25;s26;/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;;1.1622,3.5763,0;-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;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.4712,4.5274,0;-.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;1.1366,4.8989,0;1.9603,4.6313,0;1.5029,-5.7192,0;2.6816,-2.6244,0;-3.7986,-3.5925,0;
Duplicates	CHEMBL5191708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191708.sdf