CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190850_p7 (2533109)

Formula C₂₂H₂₇N₈O₅

MW 483.51

InChIKey UGPPOUPJDHVVPD-ZMXJLHHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.37

logP -2.34912

PSA 212.48

MR 124.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.23372

PM7_Total_Energy_ev -6023.98952

PM7_Electronic_Energy_ev -57333.78553

PM7_Dipole_Debye 25.20897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.017

PM7_LUMO_Energy_ev -3.809

PM7_COSMO_Area_square_ang 451.86

PM7_COSMO_Volue_cubic_ang 554.81

PM7_Electron_Affinity_ev 3.809

PM7_Ionization_Energy_ev 11.017

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -7.413

PM7_Electronigativity_ev 7.413

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 7.623830327413985

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-[(4-cyanophenyl)methyl]ammonio]-2-azaniumyl-butanoate

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

Canonical_SMILES N#Cc1ccc(cc1)C[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C22H26N8O5/c23-7-12-1-3-13(4-2-12)8-29(6-5-14(24)22(33)34)9-15-17(31)18(32)21(35-15)30-11-28-16-19(25)26-10-27-20(16)30/h1-4,10-11,14-15,17-18,21,31-32H,5-6,8-9,24H2,(H,33,34)(H2,25,26,27)/p+1/fC22H27N8O5/h24,29H,25H2/q+1

InChI_3D 1S/C22H26N8O5/c23-7-12-1-3-13(4-2-12)8-29(6-5-14(24)22(33)34)9-15-17(31)18(32)21(35-15)30-11-28-16-19(25)26-10-27-20(16)30/h1-4,10-11,14-15,17-18,21,31-32H,5-6,8-9,24H2,(H,33,34)(H2,25,26,27)/p+2/t14-,15+,17+,18+,21+/m0/s1

AuxInfo 1/1/N:2,3,4,5,20,21,1,18,19,6,7,8,9,22,16,10,14,15,12,11,17,13,23,29,28,25,24,26,30,27,34,35,31,33,32/E:(1,2)(3,4)(33,34)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;;;s14;s14;s15;s9;s16;;s20;s13s20;t1;d6s11;s6d12;d7s10;s7s11s17;s12;s22;s18s19s21;d13;s16s17;s13;s14;s15;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s29;s29;s34;s35;s29;s30;/rC:-4.5624,-5.0517,0;-2.8703,-4.6887,0;-3.4057,-6.339,0;-1.9141,-4.9989,0;-2.4496,-6.6492,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.6112,-5.3603,0;-1.6989,-5.9807,0;.868,-.5079,0;.868,-1.515,0;;-1.6736,-9.1429,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;-5.5136,-4.743,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.9751,-4.1998,0;-3.7776,-6.6732,0;-1.5437,-4.6631,0;-2.3469,-7.1385,0;-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;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5190850_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p7.sdf

Formula	C₂₂H₂₇N₈O₅
MW	483.51
InChIKey	UGPPOUPJDHVVPD-ZMXJLHHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.37
logP	-2.34912
PSA	212.48
MR	124.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.23372
PM7_Total_Energy_ev	-6023.98952
PM7_Electronic_Energy_ev	-57333.78553
PM7_Dipole_Debye	25.20897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.017
PM7_LUMO_Energy_ev	-3.809
PM7_COSMO_Area_square_ang	451.86
PM7_COSMO_Volue_cubic_ang	554.81
PM7_Electron_Affinity_ev	3.809
PM7_Ionization_Energy_ev	11.017
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-7.413
PM7_Electronigativity_ev	7.413
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	7.623830327413985
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-[(4-cyanophenyl)methyl]ammonio]-2-azaniumyl-butanoate
SMILES	C(#N)c1ccc(cc1)C[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	N#Cc1ccc(cc1)C[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C22H26N8O5/c23-7-12-1-3-13(4-2-12)8-29(6-5-14(24)22(33)34)9-15-17(31)18(32)21(35-15)30-11-28-16-19(25)26-10-27-20(16)30/h1-4,10-11,14-15,17-18,21,31-32H,5-6,8-9,24H2,(H,33,34)(H2,25,26,27)/p+1/fC22H27N8O5/h24,29H,25H2/q+1
InChI_3D	1S/C22H26N8O5/c23-7-12-1-3-13(4-2-12)8-29(6-5-14(24)22(33)34)9-15-17(31)18(32)21(35-15)30-11-28-16-19(25)26-10-27-20(16)30/h1-4,10-11,14-15,17-18,21,31-32H,5-6,8-9,24H2,(H,33,34)(H2,25,26,27)/p+2/t14-,15+,17+,18+,21+/m0/s1
AuxInfo	1/1/N:2,3,4,5,20,21,1,18,19,6,7,8,9,22,16,10,14,15,12,11,17,13,23,29,28,25,24,26,30,27,34,35,31,33,32/E:(1,2)(3,4)(33,34)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;;;s14;s14;s15;s9;s16;;s20;s13s20;t1;d6s11;s6d12;d7s10;s7s11s17;s12;s22;s18s19s21;d13;s16s17;s13;s14;s15;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s28;s28;s29;s29;s34;s35;s29;s30;/rC:-4.5624,-5.0517,0;-2.8703,-4.6887,0;-3.4057,-6.339,0;-1.9141,-4.9989,0;-2.4496,-6.6492,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.6112,-5.3603,0;-1.6989,-5.9807,0;.868,-.5079,0;.868,-1.515,0;;-1.6736,-9.1429,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;-5.5136,-4.743,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;-1.8819,-8.1648,0;1.1523,-2.9869,0;-2.4165,-9.8123,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.9751,-4.1998,0;-3.7776,-6.6732,0;-1.5437,-4.6631,0;-2.3469,-7.1385,0;-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;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;.0618,-8.6547,0;-.8894,-8.346,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.2468,-9.6058,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5190850_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p7.sdf