CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195354_p0 (2538055)

Formula C₂₂H₂₉N₇O₅

MW 471.52

InChIKey AQVSANGHXAVVSI-LUGFZQRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.76

logP 0.6559

PSA 185.87

MR 122.216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.40909

PM7_Total_Energy_ev -5872.73014

PM7_Electronic_Energy_ev -53569.06178

PM7_Dipole_Debye 4.50101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 463.59

PM7_COSMO_Volue_cubic_ang 553.48

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.9240088879822825

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

SMILES c1ccc(cc1)CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CCN(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)/f/h32H,24H2

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)/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:1,2,3,4,5,17,19,20,21,18,6,7,8,22,15,9,13,14,11,10,16,12,28,27,24,23,25,29,26,33,34,32,30,31/E:(2,3)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;s34;/rC:3.5576,-10.32,0;2.5801,-10.5312,0;3.869,-9.3697,0;1.9072,-9.7845,0;3.1961,-8.623,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.2117,-8.8266,0;.868,-.5079,0;.868,-1.515,0;;-3.7088,-7.4312,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;.512,-5.6468,0;-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;1.8258,-1.8263,0;0,1,0;-2.9391,-6.2449,0;.2034,-6.598,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;-4.0174,-8.3824,0;3.3809,-5.4188,0;4.0507,-2.6177,0;3.8923,-10.6915,0;2.4265,-11.007,0;4.3582,-9.2663,0;1.4185,-9.8901,0;3.3518,-8.1479,0;-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;1.1709,-8.4184,0;1.9137,-7.749,0;.9876,-5.8011,0;.0365,-5.4925,0;-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;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5195354_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p0.sdf

Formula	C₂₂H₂₉N₇O₅
MW	471.52
InChIKey	AQVSANGHXAVVSI-LUGFZQRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.76
logP	0.6559
PSA	185.87
MR	122.216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.40909
PM7_Total_Energy_ev	-5872.73014
PM7_Electronic_Energy_ev	-53569.06178
PM7_Dipole_Debye	4.50101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	463.59
PM7_COSMO_Volue_cubic_ang	553.48
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.9240088879822825
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(2-phenylethyl)amino]butanoic acid
SMILES	c1ccc(cc1)CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCN(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)/f/h32H,24H2
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)/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:1,2,3,4,5,17,19,20,21,18,6,7,8,22,15,9,13,14,11,10,16,12,28,27,24,23,25,29,26,33,34,32,30,31/E:(2,3)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;s34;/rC:3.5576,-10.32,0;2.5801,-10.5312,0;3.869,-9.3697,0;1.9072,-9.7845,0;3.1961,-8.623,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.2117,-8.8266,0;.868,-.5079,0;.868,-1.515,0;;-3.7088,-7.4312,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;.512,-5.6468,0;-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;1.8258,-1.8263,0;0,1,0;-2.9391,-6.2449,0;.2034,-6.598,0;-4.3783,-6.6884,0;1.1523,-2.9869,0;-4.0174,-8.3824,0;3.3809,-5.4188,0;4.0507,-2.6177,0;3.8923,-10.6915,0;2.4265,-11.007,0;4.3582,-9.2663,0;1.4185,-9.8901,0;3.3518,-8.1479,0;-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;1.1709,-8.4184,0;1.9137,-7.749,0;.9876,-5.8011,0;.0365,-5.4925,0;-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;-3.4147,-6.0906,0;-2.5676,-5.9101,0;-4.5065,-8.4866,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5195354_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195354_p0.sdf