CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190367 (2532576)

Formula C₁₇H₁₈N₆O₄

MW 370.37

InChIKey NEENUFLJJQOBGE-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.4298

PSA 148.41

MR 94.0292

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.3228

PM7_Total_Energy_ev -4628.26569

PM7_Electronic_Energy_ev -36066.66045

PM7_Dipole_Debye 5.37311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 364.63

PM7_COSMO_Volue_cubic_ang 412.14

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.904246155638397

OPENEYE_Name ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]benzamide

SMILES c1ccc(cc1)C(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CNC(=O)c2ccccc2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C17H18N6O4/c18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/f/h19H,18H2

InChI_3D 1S/C17H18N6O4/c18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/t10-,12-,13-,17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,17,6,7,8,15,9,13,14,11,10,12,16,22,23,19,18,20,21,26,27,24,25/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;s8;;s13;s13;s14;s15;d6s10;s6d11;d7s9;s7s10s16;s11;s12s17;d12;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s22;s22;s23;s26;s27;/rC:-5.2526,-3.5431,0;-4.5874,-2.7964,0;-4.944,-4.4943,0;-3.6037,-3.0029,0;-3.9603,-4.7009,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.2851,-3.9563,0;.868,-.5079,0;.868,-1.515,0;;-2.3065,-4.1618,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.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;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.7419,-3.4403,0;-4.7438,-2.3214,0;-5.2782,-4.8662,0;-3.2711,-2.6296,0;-3.806,-5.1765,0;-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;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5190367

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190367.sdf

Formula	C₁₇H₁₈N₆O₄
MW	370.37
InChIKey	NEENUFLJJQOBGE-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.4298
PSA	148.41
MR	94.0292
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.3228
PM7_Total_Energy_ev	-4628.26569
PM7_Electronic_Energy_ev	-36066.66045
PM7_Dipole_Debye	5.37311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	364.63
PM7_COSMO_Volue_cubic_ang	412.14
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.904246155638397
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CNC(=O)c2ccccc2)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C17H18N6O4/c18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/f/h19H,18H2
InChI_3D	1S/C17H18N6O4/c18-14-11-15(21-7-20-14)23(8-22-11)17-13(25)12(24)10(27-17)6-19-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/t10-,12-,13-,17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,17,6,7,8,15,9,13,14,11,10,12,16,22,23,19,18,20,21,26,27,24,25/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;s8;;s13;s13;s14;s15;d6s10;s6d11;d7s9;s7s10s16;s11;s12s17;d12;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s22;s22;s23;s26;s27;/rC:-5.2526,-3.5431,0;-4.5874,-2.7964,0;-4.944,-4.4943,0;-3.6037,-3.0029,0;-3.9603,-4.7009,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.2851,-3.9563,0;.868,-.5079,0;.868,-1.515,0;;-2.3065,-4.1618,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.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;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.7419,-3.4403,0;-4.7438,-2.3214,0;-5.2782,-4.8662,0;-3.2711,-2.6296,0;-3.806,-5.1765,0;-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;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5190367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190367.sdf