CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199145 (2542088)

Formula C₁₄H₁₈N₆O₆

MW 366.33

InChIKey JXQUKWYXZWOYFT-RMFXRRMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.21

logP -1.0192

PSA 185.71

MR 85.5135

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.436

PM7_Total_Energy_ev -4851.45292

PM7_Electronic_Energy_ev -35868.98562

PM7_Dipole_Debye 3.61574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 357.72

PM7_COSMO_Volue_cubic_ang 399.8

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.9610441621999533

OPENEYE_Name 4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]-4-oxo-butanoic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNC(=O)CCC(=O)O)O)O

Canonical_SMILES O=C(CCC(=O)O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C14H18N6O6/c15-12-9-13(18-4-17-12)20(5-19-9)14-11(25)10(24)6(26-14)3-16-7(21)1-2-8(22)23/h4-6,10-11,14,24-25H,1-3H2,(H,16,21)(H,22,23)(H2,15,17,18)/f/h16,22H,15H2

InChI_3D 1S/C14H18N6O6/c15-12-9-13(18-4-17-12)20(5-19-9)14-11(25)10(24)6(26-14)3-16-7(21)1-2-8(22)23/h4-6,10-11,14,24-25H,1-3H2,(H,16,21)(H,22,23)(H2,15,17,18)/t6-,10-,11-,14-/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,10,6,7,3,8,9,5,4,11,19,20,16,15,17,18,21,22,24,25,26,23/E:(22,23)/F:12,13,14,1,2,10,6,7,3,8,9,5,4,11,19,20,16,15,17,18,21,24,22,25,26,23/rA:44cCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;s6;s7s12;s10;d1s4;s1d5;d2s3;s2s4s11;s5;s6s14;d6;d7;s10s11;s7;s8;s9;s1;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s24;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.3065,-4.1618,0;-5.2424,-3.5452,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.2851,-3.9563,0;-4.2638,-3.7507,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-1.9951,-5.1121,0;-5.5538,-2.5949,0;1.1523,-2.9869,0;-5.9097,-4.29,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-3.3879,-4.4456,0;-3.1824,-3.4669,0;-4.161,-3.2614,0;-4.3665,-4.2401,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;-6.3991,-4.1872,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5199145

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199145.sdf

Formula	C₁₄H₁₈N₆O₆
MW	366.33
InChIKey	JXQUKWYXZWOYFT-RMFXRRMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.21
logP	-1.0192
PSA	185.71
MR	85.5135
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.436
PM7_Total_Energy_ev	-4851.45292
PM7_Electronic_Energy_ev	-35868.98562
PM7_Dipole_Debye	3.61574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	357.72
PM7_COSMO_Volue_cubic_ang	399.8
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.9610441621999533
OPENEYE_Name	4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]-4-oxo-butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNC(=O)CCC(=O)O)O)O
Canonical_SMILES	O=C(CCC(=O)O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C14H18N6O6/c15-12-9-13(18-4-17-12)20(5-19-9)14-11(25)10(24)6(26-14)3-16-7(21)1-2-8(22)23/h4-6,10-11,14,24-25H,1-3H2,(H,16,21)(H,22,23)(H2,15,17,18)/f/h16,22H,15H2
InChI_3D	1S/C14H18N6O6/c15-12-9-13(18-4-17-12)20(5-19-9)14-11(25)10(24)6(26-14)3-16-7(21)1-2-8(22)23/h4-6,10-11,14,24-25H,1-3H2,(H,16,21)(H,22,23)(H2,15,17,18)/t6-,10-,11-,14-/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,10,6,7,3,8,9,5,4,11,19,20,16,15,17,18,21,22,24,25,26,23/E:(22,23)/F:12,13,14,1,2,10,6,7,3,8,9,5,4,11,19,20,16,15,17,18,21,24,22,25,26,23/rA:44cCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s8;s8;s9;s6;s7s12;s10;d1s4;s1d5;d2s3;s2s4s11;s5;s6s14;d6;d7;s10s11;s7;s8;s9;s1;s2;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s24;s25;s26;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-2.3065,-4.1618,0;-5.2424,-3.5452,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.2851,-3.9563,0;-4.2638,-3.7507,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-1.9951,-5.1121,0;-5.5538,-2.5949,0;1.1523,-2.9869,0;-5.9097,-4.29,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-3.3879,-4.4456,0;-3.1824,-3.4669,0;-4.161,-3.2614,0;-4.3665,-4.2401,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;-6.3991,-4.1872,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5199145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199145.sdf