CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188852_p7 (2530862)

Formula C₁₇H₂₈N₇O₅

MW 410.45

InChIKey FGMXGYJIHZKLAI-KSIZRUGNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

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 -3.89

logP -3.0126

PSA 188.69

MR 105.052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.58689

PM7_Total_Energy_ev -5238.5363

PM7_Electronic_Energy_ev -46237.84686

PM7_Dipole_Debye 22.51241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.005

PM7_LUMO_Energy_ev -3.169

PM7_COSMO_Area_square_ang 390.71

PM7_COSMO_Volue_cubic_ang 471.42

PM7_Electron_Affinity_ev 3.169

PM7_Ionization_Energy_ev 11.005

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -7.087

PM7_Electronigativity_ev 7.087

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 6.409592776927004

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

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCC(C(=O)[O-])[NH3+])C(C)C)O)O

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

InChI 1/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/p+1/fC17H28N7O5/h18,23H,19H2/q+1

InChI_3D 1S/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/p+2/t9-,10+,12+,13+,16+/m0/s1

AuxInfo 1/1/N:11,12,14,15,13,1,2,17,16,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(1,2)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;;s9;;s14;s6s14;s11s12;d1s4;s1d5;d2s3;s2s4s10;s5;s16;s13s15s17;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s28;s29;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.3803,-7.3067,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.5126,-2.6749,0;6.7331,-4.0718,0;4.5275,-3.7041,0;4.1598,-5.9097,0;4.748,-5.101,0;3.5716,-6.7185,0;5.9244,-3.4836,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.9834,-7.5272,0;5.3362,-4.2923,0;5.2941,-6.9004,0;3.0528,-2.3694,0;4.2753,-8.3011,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.917,-2.969,0;6.1083,-2.3808,0;6.8067,-2.2705,0;6.439,-4.4762,0;7.0272,-3.6674,0;7.1375,-4.3659,0;4.2334,-4.1085,0;4.8216,-3.2998,0;3.7555,-5.6156,0;4.5642,-6.2038,0;5.1524,-5.3951,0;4.3437,-4.8069,0;3.1673,-6.4244,0;5.5201,-3.1895,0;-.433,1.25,0;.433,1.25,0;2.5791,-7.2331,0;3.3878,-7.8213,0;2.1899,-5.7507,0;.241,-4.2073,0;2.6893,-7.9315,0;5.7406,-4.5864,0;

Duplicates CHEMBL5188852_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p7.sdf

Formula	C₁₇H₂₈N₇O₅
MW	410.45
InChIKey	FGMXGYJIHZKLAI-KSIZRUGNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
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	-3.89
logP	-3.0126
PSA	188.69
MR	105.052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.58689
PM7_Total_Energy_ev	-5238.5363
PM7_Electronic_Energy_ev	-46237.84686
PM7_Dipole_Debye	22.51241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.005
PM7_LUMO_Energy_ev	-3.169
PM7_COSMO_Area_square_ang	390.71
PM7_COSMO_Volue_cubic_ang	471.42
PM7_Electron_Affinity_ev	3.169
PM7_Ionization_Energy_ev	11.005
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-7.087
PM7_Electronigativity_ev	7.087
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	6.409592776927004
OPENEYE_Name	(2~{S})-4-[(~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-isopropyl-ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCC(C(=O)[O-])[NH3+])C(C)C)O)O
Canonical_SMILES	OC(=O)[C@H](CC[N@H+](C(C)C)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/p+1/fC17H28N7O5/h18,23H,19H2/q+1
InChI_3D	1S/C17H27N7O5/c1-8(2)23(4-3-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-22-11-14(19)20-6-21-15(11)24/h6-10,12-13,16,25-26H,3-5,18H2,1-2H3,(H,27,28)(H2,19,20,21)/p+2/t9-,10+,12+,13+,16+/m0/s1
AuxInfo	1/1/N:11,12,14,15,13,1,2,17,16,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(1,2)(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;;s9;;s14;s6s14;s11s12;d1s4;s1d5;d2s3;s2s4s10;s5;s16;s13s15s17;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s22;s22;s23;s23;s28;s29;s23;s24;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;4.3803,-7.3067,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.5126,-2.6749,0;6.7331,-4.0718,0;4.5275,-3.7041,0;4.1598,-5.9097,0;4.748,-5.101,0;3.5716,-6.7185,0;5.9244,-3.4836,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.9834,-7.5272,0;5.3362,-4.2923,0;5.2941,-6.9004,0;3.0528,-2.3694,0;4.2753,-8.3011,0;2.679,-5.6469,0;.4908,-3.7742,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.917,-2.969,0;6.1083,-2.3808,0;6.8067,-2.2705,0;6.439,-4.4762,0;7.0272,-3.6674,0;7.1375,-4.3659,0;4.2334,-4.1085,0;4.8216,-3.2998,0;3.7555,-5.6156,0;4.5642,-6.2038,0;5.1524,-5.3951,0;4.3437,-4.8069,0;3.1673,-6.4244,0;5.5201,-3.1895,0;-.433,1.25,0;.433,1.25,0;2.5791,-7.2331,0;3.3878,-7.8213,0;2.1899,-5.7507,0;.241,-4.2073,0;2.6893,-7.9315,0;5.7406,-4.5864,0;
Duplicates	CHEMBL5188852_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188852_p7.sdf