CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189870_p7 (2532013)

Formula C₁₆H₂₆N₁₀O₃

MW 406.45

InChIKey UTLIZAPJEBBULP-GESRDYGSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.75

logP -3.6388

PSA 205.3

MR 103.192

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 342.24194

PM7_Total_Energy_ev -5046.47429

PM7_Electronic_Energy_ev -47991.2298

PM7_Dipole_Debye 11.3107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.09

PM7_LUMO_Energy_ev -6.409

PM7_COSMO_Area_square_ang 341.21

PM7_COSMO_Volue_cubic_ang 464.73

PM7_Electron_Affinity_ev 6.409

PM7_Ionization_Energy_ev 15.09

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -10.7495

PM7_Electronigativity_ev 10.7495

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 13.310880111738278

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[2-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]ethoxy]-5-azaniumyl-3,4-dihydroxy-cyclohexyl]ammonium

SMILES c1c(nnn1CCOC2C(CC(C(C2O)O)[NH3+])[NH3+])Cn3cnc4c3ncnc4N

Canonical_SMILES O[C@H]1[C@H](OCCn2nnc(c2)Cn2cnc3c2ncnc3N)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]

InChI 1/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/p+2/fC16H26N10O3/h17-18H,19H2/q+2

InChI_3D 1S/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/p+2/t9-,10+,12+,13-,14-/m1/s1

AuxInfo 1/1/N:15,16,8,14,1,2,3,5,9,10,4,11,13,12,7,6,25,26,24,18,17,19,20,21,23,22,27,28,29/F:m/rA:55cCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;s4;;s8;s8;s9;s10;s11s12;s5;;s15;d2s6;s2d7;d3s4;s5;d20;s1s15s21;s3s6s14;s7;s9;s10;s11;s13;s12s16;s1;s2;s3;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s24;s24;s25;s25;s26;s26;s27;s28;s25;s26;/rC:3.3943,-4.0387,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;2.4437,-3.7284,0;.868,-1.515,0;;7.8554,-8.6212,0;7.1427,-9.3227,0;7.6097,-7.6518,0;6.1746,-9.0522,0;6.6416,-7.3812,0;5.9192,-8.08,0;2.1348,-2.7774,0;4.2097,-5.6246,0;5.0203,-6.2102,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8561,-4.5394,0;2.4439,-5.3504,0;3.399,-5.0391,0;1.8258,-1.8263,0;0,1,0;7.9568,-9.9035,0;9.3549,-7.5213,0;6.0069,-10.7941,0;4.3267,-8.8057,0;5.831,-6.7957,0;3.7983,-3.7442,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;8.311,-8.4152,0;8.1382,-9.0335,0;6.927,-9.7738,0;7.6591,-7.1542,0;5.6763,-9.0924,0;6.8587,-6.9308,0;5.6376,-7.6669,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.9169,-6.03,0;4.5024,-5.2193,0;5.3131,-5.8048,0;4.7276,-6.6155,0;-.433,1.25,0;.433,1.25,0;8.2472,-9.4965,0;7.6664,-10.3105,0;9.3176,-7.0227,0;9.3921,-8.0199,0;5.5519,-11.0014,0;3.9197,-8.5153,0;8.3639,-10.1939,0;9.8535,-7.4841,0;

Duplicates CHEMBL5189870_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p7.sdf

Formula	C₁₆H₂₆N₁₀O₃
MW	406.45
InChIKey	UTLIZAPJEBBULP-GESRDYGSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.75
logP	-3.6388
PSA	205.3
MR	103.192
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	342.24194
PM7_Total_Energy_ev	-5046.47429
PM7_Electronic_Energy_ev	-47991.2298
PM7_Dipole_Debye	11.3107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.09
PM7_LUMO_Energy_ev	-6.409
PM7_COSMO_Area_square_ang	341.21
PM7_COSMO_Volue_cubic_ang	464.73
PM7_Electron_Affinity_ev	6.409
PM7_Ionization_Energy_ev	15.09
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-10.7495
PM7_Electronigativity_ev	10.7495
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	13.310880111738278
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[2-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]ethoxy]-5-azaniumyl-3,4-dihydroxy-cyclohexyl]ammonium
SMILES	c1c(nnn1CCOC2C(CC(C(C2O)O)[NH3+])[NH3+])Cn3cnc4c3ncnc4N
Canonical_SMILES	O[C@H]1[C@H](OCCn2nnc(c2)Cn2cnc3c2ncnc3N)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]
InChI	1/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/p+2/fC16H26N10O3/h17-18H,19H2/q+2
InChI_3D	1S/C16H24N10O3/c17-9-3-10(18)14(13(28)12(9)27)29-2-1-26-5-8(23-24-26)4-25-7-22-11-15(19)20-6-21-16(11)25/h5-7,9-10,12-14,27-28H,1-4,17-18H2,(H2,19,20,21)/p+2/t9-,10+,12+,13-,14-/m1/s1
AuxInfo	1/1/N:15,16,8,14,1,2,3,5,9,10,4,11,13,12,7,6,25,26,24,18,17,19,20,21,23,22,27,28,29/F:m/rA:55cCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;s4;;s8;s8;s9;s10;s11s12;s5;;s15;d2s6;s2d7;d3s4;s5;d20;s1s15s21;s3s6s14;s7;s9;s10;s11;s13;s12s16;s1;s2;s3;s8;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s24;s24;s25;s25;s26;s26;s27;s28;s25;s26;/rC:3.3943,-4.0387,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;2.4437,-3.7284,0;.868,-1.515,0;;7.8554,-8.6212,0;7.1427,-9.3227,0;7.6097,-7.6518,0;6.1746,-9.0522,0;6.6416,-7.3812,0;5.9192,-8.08,0;2.1348,-2.7774,0;4.2097,-5.6246,0;5.0203,-6.2102,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8561,-4.5394,0;2.4439,-5.3504,0;3.399,-5.0391,0;1.8258,-1.8263,0;0,1,0;7.9568,-9.9035,0;9.3549,-7.5213,0;6.0069,-10.7941,0;4.3267,-8.8057,0;5.831,-6.7957,0;3.7983,-3.7442,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;8.311,-8.4152,0;8.1382,-9.0335,0;6.927,-9.7738,0;7.6591,-7.1542,0;5.6763,-9.0924,0;6.8587,-6.9308,0;5.6376,-7.6669,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.9169,-6.03,0;4.5024,-5.2193,0;5.3131,-5.8048,0;4.7276,-6.6155,0;-.433,1.25,0;.433,1.25,0;8.2472,-9.4965,0;7.6664,-10.3105,0;9.3176,-7.0227,0;9.3921,-8.0199,0;5.5519,-11.0014,0;3.9197,-8.5153,0;8.3639,-10.1939,0;9.8535,-7.4841,0;
Duplicates	CHEMBL5189870_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189870_p7.sdf