CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193031_p7 (2535486)

Formula C₂₆H₃₉N₁₀O₉

MW 635.66

InChIKey PPRLLXWENDHHFB-HJDZYEFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 19

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.16

logP -4.4274

PSA 299.29

MR 157.783

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.23717

PM7_Total_Energy_ev -8232.10972

PM7_Electronic_Energy_ev -87908.95495

PM7_Dipole_Debye 23.33609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.157

PM7_LUMO_Energy_ev -3.528

PM7_COSMO_Area_square_ang 555.55

PM7_COSMO_Volue_cubic_ang 712.6

PM7_Electron_Affinity_ev 3.528

PM7_Ionization_Energy_ev 11.157

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -7.3425

PM7_Electronigativity_ev 7.3425

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 7.066759241053873

OPENEYE_Name (2~{S})-4-[(~{R})-3-[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]propyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]ammonio]-2-azaniumyl-butanoate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CCC[N@@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c(nc1=O)N

InChI 1/C26H38N10O9/c27-13(25(41)42)3-5-34(4-1-2-12-7-35(26(43)33-21(12)28)17-6-14(38)16(9-37)44-17)8-15-19(39)20(40)24(45-15)36-11-32-18-22(29)30-10-31-23(18)36/h7,10-11,13-17,19-20,24,37-40H,1-6,8-9,27H2,(H,41,42)(H2,28,33,43)(H2,29,30,31)/p+1/fC26H39N10O9/h27,34H,28-29H2/q+1

InChI_3D 1S/C26H38N10O9/c27-13(25(41)42)3-5-34(4-1-2-12-7-35(26(43)33-21(12)28)17-6-14(38)16(9-37)44-17)8-15-19(39)20(40)24(45-15)36-11-32-18-22(29)30-10-31-23(18)36/h7,10-11,13-17,19-20,24,37-40H,1-6,8-9,27H2,(H,41,42)(H2,28,33,43)(H2,29,30,31)/p+2/t13-,14-,15+,16+,17+,19+,20+,24+/m0/s1

AuxInfo 1/1/N:22,19,23,24,25,11,6,20,21,1,2,7,26,12,16,15,18,3,13,14,8,5,4,17,10,9,35,34,33,28,27,29,30,36,32,31,45,42,43,44,38,41,37,40,39/E:(41,42)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s7;s16;s15;s19;;s22;s23;s10s23;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s26;s20s24s25;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s21;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s33;s34;s34;s35;s35;s42;s43;s44;s45;s35;s36;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.2189,-8.8152,0;4.0082,-7.8325,0;4.752,-7.1641,0;5.9151,-8.4515,0;-2.3162,-7.8831,0;5.7951,-11.0184,0;5.053,-11.691,0;1.965,-4.3904,0;2.6343,-3.6455,0;4.1829,-11.1951,0;1.0521,-3.9822,0;2.1348,-2.7774,0;5.3831,-10.1073,0;3.057,-7.5238,0;.512,-5.6468,0;2.5162,-10.6614,0;2.1058,-7.2152,0;-1.0564,-7.2405,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-1.365,-8.1917,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;5.7044,-7.4687,0;1.8258,-1.8263,0;5.1734,-9.1296,0;0,1,0;4.5423,-6.1863,0;-1.6736,-9.1429,0;.2034,-6.598,0;6.8676,-8.756,0;-2.5245,-6.905,0;1.1523,-2.9869,0;4.3882,-10.2117,0;-3.0591,-8.5525,0;4.0313,-13.1117,0;2.7741,-4.9781,0;4.0507,-2.6177,0;1.5638,-10.3565,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.847,-9.1494,0;6.0907,-11.4217,0;6.2269,-10.7663,0;5.426,-12.024,0;1.7146,-4.8232,0;2.969,-4.017,0;3.9818,-11.6529,0;.5628,-3.8795,0;2.5917,-2.5743,0;5.858,-9.951,0;2.9027,-7.9994,0;3.2113,-7.0483,0;.9876,-5.8011,0;.0365,-5.4925,0;2.6687,-10.1852,0;2.3637,-11.1376,0;1.9515,-7.6908,0;2.2601,-6.7396,0;-.5808,-7.3948,0;-1.532,-7.0862,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-1.2234,-6.135,0;-.8894,-8.346,0;-.433,1.25,0;.433,1.25,0;4.9133,-5.8511,0;4.0665,-6.0326,0;-1.198,-9.2972,0;-2.1492,-8.9886,0;4.2368,-13.5675,0;3.2308,-4.7746,0;4.5074,-2.8213,0;1.4578,-9.8679,0;-1.8279,-9.6185,0;.0491,-7.0736,0;

Duplicates CHEMBL5193031_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p7.sdf

Formula	C₂₆H₃₉N₁₀O₉
MW	635.66
InChIKey	PPRLLXWENDHHFB-HJDZYEFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	19
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.16
logP	-4.4274
PSA	299.29
MR	157.783
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.23717
PM7_Total_Energy_ev	-8232.10972
PM7_Electronic_Energy_ev	-87908.95495
PM7_Dipole_Debye	23.33609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.157
PM7_LUMO_Energy_ev	-3.528
PM7_COSMO_Area_square_ang	555.55
PM7_COSMO_Volue_cubic_ang	712.6
PM7_Electron_Affinity_ev	3.528
PM7_Ionization_Energy_ev	11.157
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-7.3425
PM7_Electronigativity_ev	7.3425
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	7.066759241053873
OPENEYE_Name	(2~{S})-4-[(~{R})-3-[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-5-yl]propyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CCC[N@@H+](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c(nc1=O)N
InChI	1/C26H38N10O9/c27-13(25(41)42)3-5-34(4-1-2-12-7-35(26(43)33-21(12)28)17-6-14(38)16(9-37)44-17)8-15-19(39)20(40)24(45-15)36-11-32-18-22(29)30-10-31-23(18)36/h7,10-11,13-17,19-20,24,37-40H,1-6,8-9,27H2,(H,41,42)(H2,28,33,43)(H2,29,30,31)/p+1/fC26H39N10O9/h27,34H,28-29H2/q+1
InChI_3D	1S/C26H38N10O9/c27-13(25(41)42)3-5-34(4-1-2-12-7-35(26(43)33-21(12)28)17-6-14(38)16(9-37)44-17)8-15-19(39)20(40)24(45-15)36-11-32-18-22(29)30-10-31-23(18)36/h7,10-11,13-17,19-20,24,37-40H,1-6,8-9,27H2,(H,41,42)(H2,28,33,43)(H2,29,30,31)/p+2/t13-,14-,15+,16+,17+,19+,20+,24+/m0/s1
AuxInfo	1/1/N:22,19,23,24,25,11,6,20,21,1,2,7,26,12,16,15,18,3,13,14,8,5,4,17,10,9,35,34,33,28,27,29,30,36,32,31,45,42,43,44,38,41,37,40,39/E:(41,42)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s7;;;;s11;;s13;s12;s13;s14;s11;s7;s16;s15;s19;;s22;s23;s10s23;d1s4;s1d5;d2s3;d8s9;s2s4s17;s6s9s18;s5;s8;s26;s20s24s25;d9;d10;s16s17;s15s18;s10;s12;s13;s14;s21;s1;s2;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s33;s34;s34;s35;s35;s42;s43;s44;s45;s35;s36;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.2189,-8.8152,0;4.0082,-7.8325,0;4.752,-7.1641,0;5.9151,-8.4515,0;-2.3162,-7.8831,0;5.7951,-11.0184,0;5.053,-11.691,0;1.965,-4.3904,0;2.6343,-3.6455,0;4.1829,-11.1951,0;1.0521,-3.9822,0;2.1348,-2.7774,0;5.3831,-10.1073,0;3.057,-7.5238,0;.512,-5.6468,0;2.5162,-10.6614,0;2.1058,-7.2152,0;-1.0564,-7.2405,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-1.365,-8.1917,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;5.7044,-7.4687,0;1.8258,-1.8263,0;5.1734,-9.1296,0;0,1,0;4.5423,-6.1863,0;-1.6736,-9.1429,0;.2034,-6.598,0;6.8676,-8.756,0;-2.5245,-6.905,0;1.1523,-2.9869,0;4.3882,-10.2117,0;-3.0591,-8.5525,0;4.0313,-13.1117,0;2.7741,-4.9781,0;4.0507,-2.6177,0;1.5638,-10.3565,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.847,-9.1494,0;6.0907,-11.4217,0;6.2269,-10.7663,0;5.426,-12.024,0;1.7146,-4.8232,0;2.969,-4.017,0;3.9818,-11.6529,0;.5628,-3.8795,0;2.5917,-2.5743,0;5.858,-9.951,0;2.9027,-7.9994,0;3.2113,-7.0483,0;.9876,-5.8011,0;.0365,-5.4925,0;2.6687,-10.1852,0;2.3637,-11.1376,0;1.9515,-7.6908,0;2.2601,-6.7396,0;-.5808,-7.3948,0;-1.532,-7.0862,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-1.2234,-6.135,0;-.8894,-8.346,0;-.433,1.25,0;.433,1.25,0;4.9133,-5.8511,0;4.0665,-6.0326,0;-1.198,-9.2972,0;-2.1492,-8.9886,0;4.2368,-13.5675,0;3.2308,-4.7746,0;4.5074,-2.8213,0;1.4578,-9.8679,0;-1.8279,-9.6185,0;.0491,-7.0736,0;
Duplicates	CHEMBL5193031_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p7.sdf