CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193031_p0 (2535485)

Formula C₂₆H₃₈N₁₀O₉

MW 634.65

InChIKey PPRLLXWENDHHFB-MCOHNOOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 19

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.87

logP -1.5932

PSA 296.47

MR 155.267

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.25981

PM7_Total_Energy_ev -8225.79282

PM7_Electronic_Energy_ev -87154.95447

PM7_Dipole_Debye 9.13492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 557.7

PM7_COSMO_Volue_cubic_ang 718.13

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 3.0115753633380216

OPENEYE_Name (2~{S})-2-amino-4-[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]amino]butanoic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)O)N)O)O

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CCCN(C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)N)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)/f/h41H,28-29H2

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)/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:22,19,23,24,25,11,6,20,21,1,2,7,26,12,16,15,18,3,13,14,8,5,4,17,10,9,35,34,33,28,27,29,30,36,32,31,45,42,43,44,41,38,37,40,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;s44;s45;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.5723,-10.5259,0;2.8812,-9.5694,0;3.8595,-9.3625,0;4.2232,-11.059,0;-3.7088,-7.4312,0;2.8358,-13.2221,0;1.8568,-13.4334,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.3512,-12.5689,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.9345,-12.227,0;2.2117,-8.8266,0;.512,-5.6468,0;.1746,-11.2734,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;4.532,-10.1026,0;1.8258,-1.8263,0;3.2418,-11.2754,0;0,1,0;4.3973,-7.6972,0;-2.9391,-6.2449,0;.2034,-6.598,0;4.8958,-11.799,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;2.0207,-11.8199,0;-4.0174,-8.3824,0;.2616,-14.1529,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4977,-10.5332,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.0831,-10.6293,0;2.8901,-13.7191,0;3.3358,-13.2196,0;2.0132,-13.9083,0;1.7146,-4.8232,0;2.969,-4.017,0;.9481,-12.8648,0;.5628,-3.8795,0;2.5917,-2.5743,0;3.4239,-12.3291,0;1.8403,-9.1613,0;2.5832,-8.4919,0;.9876,-5.8011,0;.0365,-5.4925,0;.5448,-10.9373,0;-.1955,-11.6096,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;4.8862,-7.5923,0;4.0621,-7.3262,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;.2117,-14.6505,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.3452,-10.057,0;

Duplicates CHEMBL5193031_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p0.sdf

Formula	C₂₆H₃₈N₁₀O₉
MW	634.65
InChIKey	PPRLLXWENDHHFB-MCOHNOOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	19
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.87
logP	-1.5932
PSA	296.47
MR	155.267
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.25981
PM7_Total_Energy_ev	-8225.79282
PM7_Electronic_Energy_ev	-87154.95447
PM7_Dipole_Debye	9.13492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	557.7
PM7_COSMO_Volue_cubic_ang	718.13
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	3.0115753633380216
OPENEYE_Name	(2~{S})-2-amino-4-[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]amino]butanoic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CN(CCCc4cn(c(=O)nc4N)C5CC(C(O5)CO)O)CCC(C(=O)O)N)O)O
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CCCN(C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)N)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)/f/h41H,28-29H2
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)/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:22,19,23,24,25,11,6,20,21,1,2,7,26,12,16,15,18,3,13,14,8,5,4,17,10,9,35,34,33,28,27,29,30,36,32,31,45,42,43,44,41,38,37,40,39/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;s44;s45;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.5723,-10.5259,0;2.8812,-9.5694,0;3.8595,-9.3625,0;4.2232,-11.059,0;-3.7088,-7.4312,0;2.8358,-13.2221,0;1.8568,-13.4334,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.3512,-12.5689,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.9345,-12.227,0;2.2117,-8.8266,0;.512,-5.6468,0;.1746,-11.2734,0;1.5423,-8.0837,0;-1.7527,-7.0146,0;.8729,-7.3408,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;4.532,-10.1026,0;1.8258,-1.8263,0;3.2418,-11.2754,0;0,1,0;4.3973,-7.6972,0;-2.9391,-6.2449,0;.2034,-6.598,0;4.8958,-11.799,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;2.0207,-11.8199,0;-4.0174,-8.3824,0;.2616,-14.1529,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.4977,-10.5332,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.0831,-10.6293,0;2.8901,-13.7191,0;3.3358,-13.2196,0;2.0132,-13.9083,0;1.7146,-4.8232,0;2.969,-4.017,0;.9481,-12.8648,0;.5628,-3.8795,0;2.5917,-2.5743,0;3.4239,-12.3291,0;1.8403,-9.1613,0;2.5832,-8.4919,0;.9876,-5.8011,0;.0365,-5.4925,0;.5448,-10.9373,0;-.1955,-11.6096,0;1.1709,-8.4184,0;1.9137,-7.749,0;-1.6485,-7.5036,0;-1.8569,-6.5256,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.8788,-6.3173,0;-.6705,-7.2953,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;4.8862,-7.5923,0;4.0621,-7.3262,0;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;.2117,-14.6505,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-.3452,-10.057,0;
Duplicates	CHEMBL5193031_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193031_p0.sdf