CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191710_p7 (2534040)

Formula C₂₃H₂₆N₃O₉

MW 488.47

InChIKey QEQDJQYUACSIQL-YPECNNJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.13

logP -3.3106

PSA 180.11

MR 118.404

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.6818

PM7_Total_Energy_ev -6383.24862

PM7_Electronic_Energy_ev -59392.63734

PM7_Dipole_Debye 21.75271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.754

PM7_LUMO_Energy_ev -3.67

PM7_COSMO_Area_square_ang 436.54

PM7_COSMO_Volue_cubic_ang 554.32

PM7_Electron_Affinity_ev 3.67

PM7_Ionization_Energy_ev 11.754

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -7.712

PM7_Electronigativity_ev 7.712

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 7.357118258287977

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-[(1~{S})-1-[(1~{S},3~{R},4~{R},7~{S})-3-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]-3-phenyl-prop-2-ynoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methylammonium

SMILES C(#CC(C12COC(C1O)C(O2)n3ccc(=O)[nH]c3=O)OC4C(C(C(O4)C[NH3+])O)O)c5ccccc5

Canonical_SMILES [NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]([C@@]12CO[C@H]([C@@H]2O)[C@@H](O1)n1ccc(=O)[nH]c1=O)C#Cc1ccccc1

InChI 1/C23H25N3O9/c24-10-13-16(28)17(29)21(33-13)34-14(7-6-12-4-2-1-3-5-12)23-11-32-18(19(23)30)20(35-23)26-9-8-15(27)25-22(26)31/h1-5,8-9,13-14,16-21,28-30H,10-11,24H2,(H,25,27,31)/p+1/fC23H26N3O9/h24-25H/q+1

InChI_3D 1S/C23H25N3O9/c24-10-13-16(28)17(29)21(33-13)34-14(7-6-12-4-2-1-3-5-12)23-11-32-18(19(23)30)20(35-23)26-9-8-15(27)25-22(26)31/h1-5,8-9,13-14,16-21,28-30H,10-11,24H2,(H,25,27,31)/p+1/t13-,14+,16-,17-,18-,19+,20-,21+,23-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,9,10,22,13,8,18,23,11,16,17,14,15,19,20,12,21,26,24,25,27,33,34,32,28,29,30,35,31/E:(2,3)(4,5)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;d9;s9;;;;s14;;s16;s16;s14;s17;s13s15;s18;s2s21;s11s12;s10s12s19;s22;d11;d12;s13s14;s18s20;s19s21;s15;s16;s17;s20s23;s3;s4;s5;s6;s7;s9;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s23;s24;s26;s26;s32;s33;s34;s26;/rC:.1737,7.8268,0;.5094,6.8848,0;-.8367,10.6625,0;-1.4869,9.9027,0;.1474,10.4851,0;-1.1495,8.9558,0;.4848,9.5382,0;-.1619,8.7687,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.1809,4.8114,0;1.8781,3.0879,0;1.9339,4.1721,0;-2.6561,5.3957,0;-1.8926,4.7476,0;-2.2738,6.3197,0;.8674,3.2626,0;-1.0389,5.2715,0;1.1807,5.0008,0;-3.9529,6.8127,0;.8451,5.9428,0;1.7348,0,0;.8674,1.5126,0;-4.9124,7.0943,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5227,3.8524,0;-1.276,6.2477,0;.5257,4.2215,0;3.5994,3.635,0;-3.6442,3.9514,0;-.8252,3.3608,0;-.0969,5.6071,0;-1.0046,11.1335,0;-1.9786,9.9935,0;.4708,10.8664,0;-1.4746,8.5759,0;.9769,9.4495,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1863,5.3113,0;2.6741,4.8939,0;2.0493,2.6182,0;2.2048,4.5924,0;-3.0958,5.6338,0;-2.2545,4.4026,0;-2.1849,6.8117,0;.3747,3.1774,0;-.8231,4.8205,0;-4.0938,6.3329,0;-3.8121,7.2924,0;1.3161,6.1106,0;2.1675,-.2506,0;-5.0533,6.6146,0;-4.7716,7.5741,0;3.9702,3.9704,0;-4.1427,3.9895,0;-1.0159,2.8986,0;-5.3922,7.2352,0;

Duplicates CHEMBL5191710_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191710_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191710_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191710_p7.sdf

Formula	C₂₃H₂₆N₃O₉
MW	488.47
InChIKey	QEQDJQYUACSIQL-YPECNNJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.13
logP	-3.3106
PSA	180.11
MR	118.404
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.6818
PM7_Total_Energy_ev	-6383.24862
PM7_Electronic_Energy_ev	-59392.63734
PM7_Dipole_Debye	21.75271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.754
PM7_LUMO_Energy_ev	-3.67
PM7_COSMO_Area_square_ang	436.54
PM7_COSMO_Volue_cubic_ang	554.32
PM7_Electron_Affinity_ev	3.67
PM7_Ionization_Energy_ev	11.754
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-7.712
PM7_Electronigativity_ev	7.712
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	7.357118258287977
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{S})-1-[(1~{S},3~{R},4~{R},7~{S})-3-(2,4-dioxopyrimidin-1-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]-3-phenyl-prop-2-ynoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methylammonium
SMILES	C(#CC(C12COC(C1O)C(O2)n3ccc(=O)[nH]c3=O)OC4C(C(C(O4)C[NH3+])O)O)c5ccccc5
Canonical_SMILES	[NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@H]([C@@]12CO[C@H]([C@@H]2O)[C@@H](O1)n1ccc(=O)[nH]c1=O)C#Cc1ccccc1
InChI	1/C23H25N3O9/c24-10-13-16(28)17(29)21(33-13)34-14(7-6-12-4-2-1-3-5-12)23-11-32-18(19(23)30)20(35-23)26-9-8-15(27)25-22(26)31/h1-5,8-9,13-14,16-21,28-30H,10-11,24H2,(H,25,27,31)/p+1/fC23H26N3O9/h24-25H/q+1
InChI_3D	1S/C23H25N3O9/c24-10-13-16(28)17(29)21(33-13)34-14(7-6-12-4-2-1-3-5-12)23-11-32-18(19(23)30)20(35-23)26-9-8-15(27)25-22(26)31/h1-5,8-9,13-14,16-21,28-30H,10-11,24H2,(H,25,27,31)/p+1/t13-,14+,16-,17-,18-,19+,20-,21+,23-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,9,10,22,13,8,18,23,11,16,17,14,15,19,20,12,21,26,24,25,27,33,34,32,28,29,30,35,31/E:(2,3)(4,5)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;d9;s9;;;;s14;;s16;s16;s14;s17;s13s15;s18;s2s21;s11s12;s10s12s19;s22;d11;d12;s13s14;s18s20;s19s21;s15;s16;s17;s20s23;s3;s4;s5;s6;s7;s9;s10;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s23;s24;s26;s26;s32;s33;s34;s26;/rC:.1737,7.8268,0;.5094,6.8848,0;-.8367,10.6625,0;-1.4869,9.9027,0;.1474,10.4851,0;-1.1495,8.9558,0;.4848,9.5382,0;-.1619,8.7687,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.1809,4.8114,0;1.8781,3.0879,0;1.9339,4.1721,0;-2.6561,5.3957,0;-1.8926,4.7476,0;-2.2738,6.3197,0;.8674,3.2626,0;-1.0389,5.2715,0;1.1807,5.0008,0;-3.9529,6.8127,0;.8451,5.9428,0;1.7348,0,0;.8674,1.5126,0;-4.9124,7.0943,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5227,3.8524,0;-1.276,6.2477,0;.5257,4.2215,0;3.5994,3.635,0;-3.6442,3.9514,0;-.8252,3.3608,0;-.0969,5.6071,0;-1.0046,11.1335,0;-1.9786,9.9935,0;.4708,10.8664,0;-1.4746,8.5759,0;.9769,9.4495,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1863,5.3113,0;2.6741,4.8939,0;2.0493,2.6182,0;2.2048,4.5924,0;-3.0958,5.6338,0;-2.2545,4.4026,0;-2.1849,6.8117,0;.3747,3.1774,0;-.8231,4.8205,0;-4.0938,6.3329,0;-3.8121,7.2924,0;1.3161,6.1106,0;2.1675,-.2506,0;-5.0533,6.6146,0;-4.7716,7.5741,0;3.9702,3.9704,0;-4.1427,3.9895,0;-1.0159,2.8986,0;-5.3922,7.2352,0;
Duplicates	CHEMBL5191710_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191710_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191710_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191710_p7.sdf