CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI207282 (108678)

Formula C₁₄H₂₀N₆O₄

MW 336.35

InChIKey MIGNEXCHXYOFBR-GFJIPZKJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 5

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 -0.5

logP -0.0839

PSA 148.41

MR 83.7417

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.08452

PM7_Total_Energy_ev -4287.67605

PM7_Electronic_Energy_ev -32713.74877

PM7_Dipole_Debye 4.8369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 341.2

PM7_COSMO_Volue_cubic_ang 385.19

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.621437085128683

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-butyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide

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

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

InChI 1/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/f/h16H,15H2

InChI_3D 1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1

AuxInfo 1/1/N:11,12,13,14,1,2,3,8,9,7,5,4,6,10,19,20,16,15,17,18,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s10;s5;s6s14;d6;s7s10;s8;s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.5275,-3.7041,0;3.7188,-3.1159,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;8.6761,-5.6506,0;7.8674,-5.0624,0;7.0587,-4.4742,0;6.25,-3.886,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4413,-3.2978,0;4.4225,-4.6986,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.0543,-2.7452,0;3.677,-4.1857,0;2.1883,-4.2706,0;1.6458,-2.8816,0;8.9702,-5.2463,0;8.382,-6.055,0;9.0805,-5.9447,0;7.5733,-5.4668,0;8.1615,-4.6581,0;6.7646,-4.8786,0;7.3528,-4.0699,0;5.9559,-4.2904,0;6.5441,-3.4817,0;-.433,1.25,0;.433,1.25,0;5.4938,-2.8006,0;3.0134,-6.0185,0;.241,-4.2073,0;

Duplicates ChEBI207282

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000207250-0000207499/ChEBI207282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000207250-0000207499/ChEBI207282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000207250-0000207499/ChEBI207282.sdf

Formula	C₁₄H₂₀N₆O₄
MW	336.35
InChIKey	MIGNEXCHXYOFBR-GFJIPZKJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	5
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	-0.5
logP	-0.0839
PSA	148.41
MR	83.7417
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.08452
PM7_Total_Energy_ev	-4287.67605
PM7_Electronic_Energy_ev	-32713.74877
PM7_Dipole_Debye	4.8369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	341.2
PM7_COSMO_Volue_cubic_ang	385.19
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.621437085128683
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-~{N}-butyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C(=O)NCCCC)O)O
Canonical_SMILES	CCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/f/h16H,15H2
InChI_3D	1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1
AuxInfo	1/1/N:11,12,13,14,1,2,3,8,9,7,5,4,6,10,19,20,16,15,17,18,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s10;s5;s6s14;d6;s7s10;s8;s9;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.5275,-3.7041,0;3.7188,-3.1159,0;3.2201,-3.9826,0;2.2408,-3.7733,0;2.1348,-2.7774,0;8.6761,-5.6506,0;7.8674,-5.0624,0;7.0587,-4.4742,0;6.25,-3.886,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.4413,-3.2978,0;4.4225,-4.6986,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.0543,-2.7452,0;3.677,-4.1857,0;2.1883,-4.2706,0;1.6458,-2.8816,0;8.9702,-5.2463,0;8.382,-6.055,0;9.0805,-5.9447,0;7.5733,-5.4668,0;8.1615,-4.6581,0;6.7646,-4.8786,0;7.3528,-4.0699,0;5.9559,-4.2904,0;6.5441,-3.4817,0;-.433,1.25,0;.433,1.25,0;5.4938,-2.8006,0;3.0134,-6.0185,0;.241,-4.2073,0;
Duplicates	ChEBI207282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000207250-0000207499/ChEBI207282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000207250-0000207499/ChEBI207282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000207250-0000207499/ChEBI207282.sdf