CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191050_s0_p7 (2533323)

Formula C₂₆H₄₀N₁₀O₉

MW 636.66

InChIKey MNRSVIIRRAFASZ-MWPQXQFNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 19

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.28

logP -3.5709

PSA 314.36

MR 158.651

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.37104

PM7_Total_Energy_ev -8238.67146

PM7_Electronic_Energy_ev -98359.24196

PM7_Dipole_Debye 17.76045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.212

PM7_LUMO_Energy_ev -6.188

PM7_COSMO_Area_square_ang 478.56

PM7_COSMO_Volue_cubic_ang 712.32

PM7_Electron_Affinity_ev 6.188

PM7_Ionization_Energy_ev 14.212

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -10.2

PM7_Electronigativity_ev 10.2

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 12.966101694915254

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

SMILES c1c(c([nH+]c(=O)n1C2CC(C(O2)CO)O)N)C[NH2+]CC(CC3C(C(C(O3)n4c5c(c(ncn5)N)nc4)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C[NH2+]C[C@@H](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c([nH]c1=O)N

InChI 1/C26H38N10O9/c27-13(25(41)42)2-1-11(3-15-19(39)20(40)24(45-15)36-10-33-18-22(29)31-9-32-23(18)36)5-30-6-12-7-35(26(43)34-21(12)28)17-4-14(38)16(8-37)44-17/h7,9-11,13-17,19-20,24,30,37-40H,1-6,8,27H2,(H,41,42)(H2,28,34,43)(H2,29,31,32)/p+2/fC26H40N10O9/h27,30,34H,28-29H2/q+2

InChI_3D 1S/C26H39N10O9/c27-13(25(41)42)2-1-11(3-15-19(39)20(40)24(45-15)36-10-33-18-22(29)31-9-32-23(18)36)5-30-6-12-7-35(26(43)34-21(12)28)17-4-14(38)16(8-37)44-17/h7,9-11,13-17,19-20,24,30,34,37-40H,1-6,8,27-28H2,(H,41,42)(H2,29,31,32)/p+2/t11-,13+,14+,15-,16-,17-,19-,20-,24-/m1/s1

AuxInfo 1/1/N:23,22,20,11,24,19,1,21,2,9,26,3,25,12,16,15,17,5,13,14,4,6,7,18,10,8,35,33,34,36,29,28,30,27,31,32,45,42,43,44,38,41,37,39,40/E:(41,42)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNN+N+OOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;s5;d5;;;;;s11;;s13;s12;s13;s11;s14;s3;s16;s15;;s22;;s10s22;s20s23s24;d4s8;d2s7;s2d6;s5d9;s1s8s17;s7s9s18;s4;s6;s25;s19s24;d8;d10;s15s17;s16s18;s10;s12;s13;s14;s21;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s33;s33;s34;s34;s35;s35;s36;s42;s43;s44;s45;s27;s35;s36;s9;/rC:9.2952,-1.6028,0;-.868,-1.5137,0;8.2956,-1.4986,0;7.8906,-.5843,0;.868,-.5079,0;;.868,-1.515,0;9.4751,.1227,0;2.4178,-1.0115,0;4.9869,-7.7478,0;11.8785,-.7869,0;12.2879,-1.7009,0;3.2201,-3.9826,0;2.2408,-3.7733,0;11.5468,-2.3746,0;3.7188,-3.1159,0;10.8845,-.8963,0;2.1348,-2.7774,0;7.7074,-2.3073,0;5.1341,-4.1453,0;10.5229,-3.7938,0;4.7664,-6.3509,0;5.3546,-5.5422,0;6.531,-3.9247,0;4.1782,-7.1596,0;5.9428,-4.7335,0;8.4754,.2269,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;9.8899,-.7927,0;1.8258,-1.8263,0;6.8959,-.4806,0;0,1,0;3.59,-7.9683,0;7.1192,-3.116,0;10.0598,.9339,0;5.9006,-7.3415,0;10.6754,-1.8746,0;3.0528,-2.3694,0;4.8818,-8.7423,0;13.3221,-3.1127,0;2.679,-5.6469,0;.4908,-3.7742,0;9.9378,-4.6048,0;9.4977,-2.06,0;-1.3007,-1.7643,0;12.3535,-.6309,0;11.7725,-.2983,0;12.7202,-1.4496,0;3.677,-4.1857,0;2.1883,-4.2706,0;11.9197,-2.7076,0;4.0543,-2.7452,0;10.8831,-.3963,0;1.6458,-2.8816,0;8.1117,-2.6014,0;7.303,-2.0132,0;4.84,-4.5496,0;5.4282,-3.7409,0;10.1174,-3.5013,0;10.9284,-4.0863,0;4.362,-6.0568,0;5.1707,-6.645,0;5.7589,-5.8363,0;4.9502,-5.2481,0;6.1266,-3.6306,0;6.9353,-4.2188,0;3.7738,-6.8655,0;6.3471,-5.0276,0;6.6922,-.024,0;6.6024,-.8854,0;-.433,1.25,0;.433,1.25,0;3.1856,-7.6742,0;3.9943,-8.2624,0;7.5235,-3.4101,0;13.8191,-3.0585,0;2.1899,-5.7507,0;.241,-4.2073,0;9.4404,-4.5542,0;8.271,.6832,0;3.2959,-8.3727,0;6.7148,-2.8219,0;2.9178,-1.0115,0;

Duplicates CHEMBL5191050_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191050_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191050_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191050_s0_p7.sdf

Formula	C₂₆H₄₀N₁₀O₉
MW	636.66
InChIKey	MNRSVIIRRAFASZ-MWPQXQFNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	19
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.28
logP	-3.5709
PSA	314.36
MR	158.651
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.37104
PM7_Total_Energy_ev	-8238.67146
PM7_Electronic_Energy_ev	-98359.24196
PM7_Dipole_Debye	17.76045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.212
PM7_LUMO_Energy_ev	-6.188
PM7_COSMO_Area_square_ang	478.56
PM7_COSMO_Volue_cubic_ang	712.32
PM7_Electron_Affinity_ev	6.188
PM7_Ionization_Energy_ev	14.212
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-10.2
PM7_Electronigativity_ev	10.2
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	12.966101694915254
OPENEYE_Name	(2~{S},5~{R})-5-[[[4-amino-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-3-ium-5-yl]methylammonio]methyl]-6-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2-azaniumyl-hexanoate
SMILES	c1c(c([nH+]c(=O)n1C2CC(C(O2)CO)O)N)C[NH2+]CC(CC3C(C(C(O3)n4c5c(c(ncn5)N)nc4)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C[NH2+]C[C@@H](C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)CC[C@@H](C(=O)O)[NH3+])c([nH]c1=O)N
InChI	1/C26H38N10O9/c27-13(25(41)42)2-1-11(3-15-19(39)20(40)24(45-15)36-10-33-18-22(29)31-9-32-23(18)36)5-30-6-12-7-35(26(43)34-21(12)28)17-4-14(38)16(8-37)44-17/h7,9-11,13-17,19-20,24,30,37-40H,1-6,8,27H2,(H,41,42)(H2,28,34,43)(H2,29,31,32)/p+2/fC26H40N10O9/h27,30,34H,28-29H2/q+2
InChI_3D	1S/C26H39N10O9/c27-13(25(41)42)2-1-11(3-15-19(39)20(40)24(45-15)36-10-33-18-22(29)31-9-32-23(18)36)5-30-6-12-7-35(26(43)34-21(12)28)17-4-14(38)16(8-37)44-17/h7,9-11,13-17,19-20,24,30,34,37-40H,1-6,8,27-28H2,(H,41,42)(H2,29,31,32)/p+2/t11-,13+,14+,15-,16-,17-,19-,20-,24-/m1/s1
AuxInfo	1/1/N:23,22,20,11,24,19,1,21,2,9,26,3,25,12,16,15,17,5,13,14,4,6,7,18,10,8,35,33,34,36,29,28,30,27,31,32,45,42,43,44,38,41,37,39,40/E:(41,42)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNN+N+OOOOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;s5;d5;;;;;s11;;s13;s12;s13;s11;s14;s3;s16;s15;;s22;;s10s22;s20s23s24;d4s8;d2s7;s2d6;s5d9;s1s8s17;s7s9s18;s4;s6;s25;s19s24;d8;d10;s15s17;s16s18;s10;s12;s13;s14;s21;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s33;s33;s34;s34;s35;s35;s36;s42;s43;s44;s45;s27;s35;s36;s9;/rC:9.2952,-1.6028,0;-.868,-1.5137,0;8.2956,-1.4986,0;7.8906,-.5843,0;.868,-.5079,0;;.868,-1.515,0;9.4751,.1227,0;2.4178,-1.0115,0;4.9869,-7.7478,0;11.8785,-.7869,0;12.2879,-1.7009,0;3.2201,-3.9826,0;2.2408,-3.7733,0;11.5468,-2.3746,0;3.7188,-3.1159,0;10.8845,-.8963,0;2.1348,-2.7774,0;7.7074,-2.3073,0;5.1341,-4.1453,0;10.5229,-3.7938,0;4.7664,-6.3509,0;5.3546,-5.5422,0;6.531,-3.9247,0;4.1782,-7.1596,0;5.9428,-4.7335,0;8.4754,.2269,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;9.8899,-.7927,0;1.8258,-1.8263,0;6.8959,-.4806,0;0,1,0;3.59,-7.9683,0;7.1192,-3.116,0;10.0598,.9339,0;5.9006,-7.3415,0;10.6754,-1.8746,0;3.0528,-2.3694,0;4.8818,-8.7423,0;13.3221,-3.1127,0;2.679,-5.6469,0;.4908,-3.7742,0;9.9378,-4.6048,0;9.4977,-2.06,0;-1.3007,-1.7643,0;12.3535,-.6309,0;11.7725,-.2983,0;12.7202,-1.4496,0;3.677,-4.1857,0;2.1883,-4.2706,0;11.9197,-2.7076,0;4.0543,-2.7452,0;10.8831,-.3963,0;1.6458,-2.8816,0;8.1117,-2.6014,0;7.303,-2.0132,0;4.84,-4.5496,0;5.4282,-3.7409,0;10.1174,-3.5013,0;10.9284,-4.0863,0;4.362,-6.0568,0;5.1707,-6.645,0;5.7589,-5.8363,0;4.9502,-5.2481,0;6.1266,-3.6306,0;6.9353,-4.2188,0;3.7738,-6.8655,0;6.3471,-5.0276,0;6.6922,-.024,0;6.6024,-.8854,0;-.433,1.25,0;.433,1.25,0;3.1856,-7.6742,0;3.9943,-8.2624,0;7.5235,-3.4101,0;13.8191,-3.0585,0;2.1899,-5.7507,0;.241,-4.2073,0;9.4404,-4.5542,0;8.271,.6832,0;3.2959,-8.3727,0;6.7148,-2.8219,0;2.9178,-1.0115,0;
Duplicates	CHEMBL5191050_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191050_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191050_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191050_s0_p7.sdf