CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195354_p7 (2538056)

Formula C₂₂H₃₀N₇O₅

MW 472.52

InChIKey AQVSANGHXAVVSI-XXJUWURENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.05

logP -2.1783

PSA 188.69

MR 124.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.66583

PM7_Total_Energy_ev -5878.87756

PM7_Electronic_Energy_ev -53828.12532

PM7_Dipole_Debye 4.43511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.397

PM7_LUMO_Energy_ev -3.729

PM7_COSMO_Area_square_ang 464.1

PM7_COSMO_Volue_cubic_ang 553.41

PM7_Electron_Affinity_ev 3.729

PM7_Ionization_Energy_ev 11.397

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -7.563

PM7_Electronigativity_ev 7.563

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 7.45943779342723

OPENEYE_Name (2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(2-phenylethyl)ammonio]-2-azaniumyl-butanoate

SMILES c1ccc(cc1)CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CC[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCc1ccccc1

InChI 1/C22H29N7O5/c23-14(22(32)33)7-9-28(8-6-13-4-2-1-3-5-13)10-15-17(30)18(31)21(34-15)29-12-27-16-19(24)25-11-26-20(16)29/h1-5,11-12,14-15,17-18,21,30-31H,6-10,23H2,(H,32,33)(H2,24,25,26)/p+1/fC22H30N7O5/h23,28H,24H2/q+1

InChI_3D 1S/C22H29N7O5/c23-14(22(32)33)7-9-28(8-6-13-4-2-1-3-5-13)10-15-17(30)18(31)21(34-15)29-12-27-16-19(24)25-11-26-20(16)29/h1-5,11-12,14-15,17-18,21,30-31H,6-10,23H2,(H,32,33)(H2,24,25,26)/p+2/t14-,15+,17+,18+,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,17,19,20,21,18,6,7,8,22,15,9,13,14,11,10,16,12,28,27,24,23,25,29,26,33,34,30,32,31/E:(2,3)(4,5)(32,33)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;;;s13;s13;s14;s8;s15;;s17;s19;s12s19;d6s10;s6d11;d7s9;s7s10s16;s11;s22;s18s20s21;d12;s15s16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s27;s28;s28;s33;s34;s28;s29;/rC:4.9692,-8.1443,0;4.2283,-8.8159,0;4.7638,-7.1656,0;3.2722,-8.5057,0;3.8076,-6.8554,0;-.868,-1.5137,0;2.4178,-1.0115,0;3.057,-7.5238,0;.868,-.5079,0;.868,-1.515,0;;-2.3162,-7.8831,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1058,-7.2152,0;.512,-5.6468,0;-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;1.8258,-1.8263,0;0,1,0;-1.6736,-9.1429,0;.2034,-6.598,0;-2.5245,-6.905,0;1.1523,-2.9869,0;-3.0591,-8.5525,0;3.3809,-5.4188,0;4.0507,-2.6177,0;5.4448,-8.2986,0;4.3332,-9.3048,0;5.1357,-6.8314,0;2.9017,-8.8415,0;3.7049,-6.366,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.9515,-7.6908,0;2.2601,-6.7396,0;.9876,-5.8011,0;.0365,-5.4925,0;-.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;-1.198,-9.2972,0;-2.1492,-8.9886,0;3.8376,-5.2154,0;4.5074,-2.8213,0;-1.8279,-9.6185,0;.0491,-7.0736,0;

Duplicates CHEMBL5195354_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p7.sdf

Formula	C₂₂H₃₀N₇O₅
MW	472.52
InChIKey	AQVSANGHXAVVSI-XXJUWURENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.05
logP	-2.1783
PSA	188.69
MR	124.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.66583
PM7_Total_Energy_ev	-5878.87756
PM7_Electronic_Energy_ev	-53828.12532
PM7_Dipole_Debye	4.43511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.397
PM7_LUMO_Energy_ev	-3.729
PM7_COSMO_Area_square_ang	464.1
PM7_COSMO_Volue_cubic_ang	553.41
PM7_Electron_Affinity_ev	3.729
PM7_Ionization_Energy_ev	11.397
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-7.563
PM7_Electronigativity_ev	7.563
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	7.45943779342723
OPENEYE_Name	(2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(2-phenylethyl)ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc(cc1)CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCc1ccccc1
InChI	1/C22H29N7O5/c23-14(22(32)33)7-9-28(8-6-13-4-2-1-3-5-13)10-15-17(30)18(31)21(34-15)29-12-27-16-19(24)25-11-26-20(16)29/h1-5,11-12,14-15,17-18,21,30-31H,6-10,23H2,(H,32,33)(H2,24,25,26)/p+1/fC22H30N7O5/h23,28H,24H2/q+1
InChI_3D	1S/C22H29N7O5/c23-14(22(32)33)7-9-28(8-6-13-4-2-1-3-5-13)10-15-17(30)18(31)21(34-15)29-12-27-16-19(24)25-11-26-20(16)29/h1-5,11-12,14-15,17-18,21,30-31H,6-10,23H2,(H,32,33)(H2,24,25,26)/p+2/t14-,15+,17+,18+,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,17,19,20,21,18,6,7,8,22,15,9,13,14,11,10,16,12,28,27,24,23,25,29,26,33,34,30,32,31/E:(2,3)(4,5)(32,33)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d9;s9;;;s13;s13;s14;s8;s15;;s17;s19;s12s19;d6s10;s6d11;d7s9;s7s10s16;s11;s22;s18s20s21;d12;s15s16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s27;s28;s28;s33;s34;s28;s29;/rC:4.9692,-8.1443,0;4.2283,-8.8159,0;4.7638,-7.1656,0;3.2722,-8.5057,0;3.8076,-6.8554,0;-.868,-1.5137,0;2.4178,-1.0115,0;3.057,-7.5238,0;.868,-.5079,0;.868,-1.515,0;;-2.3162,-7.8831,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1058,-7.2152,0;.512,-5.6468,0;-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;1.8258,-1.8263,0;0,1,0;-1.6736,-9.1429,0;.2034,-6.598,0;-2.5245,-6.905,0;1.1523,-2.9869,0;-3.0591,-8.5525,0;3.3809,-5.4188,0;4.0507,-2.6177,0;5.4448,-8.2986,0;4.3332,-9.3048,0;5.1357,-6.8314,0;2.9017,-8.8415,0;3.7049,-6.366,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.9515,-7.6908,0;2.2601,-6.7396,0;.9876,-5.8011,0;.0365,-5.4925,0;-.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;-1.198,-9.2972,0;-2.1492,-8.9886,0;3.8376,-5.2154,0;4.5074,-2.8213,0;-1.8279,-9.6185,0;.0491,-7.0736,0;
Duplicates	CHEMBL5195354_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p7.sdf