CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190850_p0 (2533108)

Formula C₂₂H₂₆N₈O₅

MW 482.5

InChIKey UGPPOUPJDHVVPD-DJCPMKPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.08

logP 0.48508

PSA 209.66

MR 122.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.25441

PM7_Total_Energy_ev -6017.46205

PM7_Electronic_Energy_ev -56625.79014

PM7_Dipole_Debye 8.80109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 444.6

PM7_COSMO_Volue_cubic_ang 561.08

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.0747380880029174

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-[(4-cyanophenyl)methyl]amino]butanoic acid

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

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

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)/f/h33H,25H2

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)/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:2,3,4,5,20,21,1,18,19,6,7,8,9,22,16,10,14,15,12,11,17,13,23,29,28,25,24,26,30,27,34,35,33,31,32/E:(1,2)(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;/rC:-4.6971,-7.6417,0;-3.4131,-6.4813,0;-3.0517,-8.1782,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.719,-7.4334,0;-1.7527,-7.0146,0;.868,-.5079,0;.868,-1.515,0;;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;-5.6751,-7.85,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.7484,-6.1104,0;-3.2067,-8.6536,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-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;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5190850_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p0.sdf

Formula	C₂₂H₂₆N₈O₅
MW	482.5
InChIKey	UGPPOUPJDHVVPD-DJCPMKPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.08
logP	0.48508
PSA	209.66
MR	122.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.25441
PM7_Total_Energy_ev	-6017.46205
PM7_Electronic_Energy_ev	-56625.79014
PM7_Dipole_Debye	8.80109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	444.6
PM7_COSMO_Volue_cubic_ang	561.08
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.0747380880029174
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-[(4-cyanophenyl)methyl]amino]butanoic acid
SMILES	C(#N)c1ccc(cc1)CN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N
Canonical_SMILES	N#Cc1ccc(cc1)CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
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)/f/h33H,25H2
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)/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:2,3,4,5,20,21,1,18,19,6,7,8,9,22,16,10,14,15,12,11,17,13,23,29,28,25,24,26,30,27,34,35,33,31,32/E:(1,2)(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s34;s35;/rC:-4.6971,-7.6417,0;-3.4131,-6.4813,0;-3.0517,-8.1782,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.719,-7.4334,0;-1.7527,-7.0146,0;.868,-.5079,0;.868,-1.515,0;;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;1.5423,-8.0837,0;.8729,-7.3408,0;2.2117,-8.8266,0;-5.6751,-7.85,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.4689,-9.496,0;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.7484,-6.1104,0;-3.2067,-8.6536,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-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;-.8788,-6.3173,0;-.6705,-7.2953,0;.9876,-5.8011,0;.0365,-5.4925,0;1.9137,-7.749,0;1.1709,-8.4184,0;.5014,-7.6756,0;1.2443,-7.0061,0;2.5832,-8.4919,0;-.433,1.25,0;.433,1.25,0;1.573,-9.985,0;.9933,-9.3417,0;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5190850_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190850_p0.sdf