CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187924_p7 (2529867)

Formula C₁₇H₂₈N₇O₅

MW 410.45

InChIKey DRPLAOXTIXKDEC-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 12

Unbranched_Chain 3

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 -3.93

logP -3.011

PSA 188.69

MR 105.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.55117

PM7_Total_Energy_ev -5237.73997

PM7_Electronic_Energy_ev -45212.89497

PM7_Dipole_Debye 16.30534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.026

PM7_LUMO_Energy_ev -4.189

PM7_COSMO_Area_square_ang 407.62

PM7_COSMO_Volue_cubic_ang 483.54

PM7_Electron_Affinity_ev 4.189

PM7_Ionization_Energy_ev 11.026

PM7_Energy_Gap_ev 6.837

PM7_Global_Hardness_ev 3.4185

PM7_Global_Softness_ev 0.292525961679099

PM7_Chemical_Potential_ev -7.6075

PM7_Electronigativity_ev 7.6075

PM7_Back_Donation_Energy_ev -0.854625

PM7_Electrophilicity_ev 8.46483198040076

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

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

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

InChI 1/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/p+1/fC17H28N7O5/h18,23H,19H2/q+1

InChI_3D 1S/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/p+2/t9-,10-,12-,13-,16-/m0/s1

AuxInfo 1/1/N:11,13,14,15,16,12,1,2,17,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;;s13;s14;s6s14;d1s4;s1d5;d2s3;s2s4s10;s5;s17;s12s15s16;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;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;;8.2956,-1.4986,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.1782,-7.1596,0;5.1341,-4.1453,0;4.7664,-6.3509,0;7.1192,-3.116,0;5.3546,-5.5422,0;6.531,-3.9247,0;7.7074,-2.3073,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.5161,-2.8955,0;5.9428,-4.7335,0;9.29,-1.6036,0;3.0528,-2.3694,0;7.8893,-.5848,0;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;4.5825,-7.4537,0;3.7738,-6.8655,0;3.8841,-7.564,0;4.84,-4.5496,0;5.4282,-3.7409,0;4.362,-6.0568,0;5.1707,-6.645,0;7.5235,-3.4101,0;6.7148,-2.8219,0;4.9502,-5.2481,0;5.7589,-5.8363,0;6.1266,-3.6306,0;6.9353,-4.2188,0;7.303,-2.0132,0;-.433,1.25,0;.433,1.25,0;8.8102,-2.4912,0;8.222,-3.2999,0;2.1899,-5.7507,0;.241,-4.2073,0;8.9204,-3.1896,0;6.3471,-5.0276,0;

Duplicates CHEMBL5187924_p7;CHEMBL5203609_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p7.sdf

Formula	C₁₇H₂₈N₇O₅
MW	410.45
InChIKey	DRPLAOXTIXKDEC-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	12
Unbranched_Chain	3
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	-3.93
logP	-3.011
PSA	188.69
MR	105.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.55117
PM7_Total_Energy_ev	-5237.73997
PM7_Electronic_Energy_ev	-45212.89497
PM7_Dipole_Debye	16.30534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.026
PM7_LUMO_Energy_ev	-4.189
PM7_COSMO_Area_square_ang	407.62
PM7_COSMO_Volue_cubic_ang	483.54
PM7_Electron_Affinity_ev	4.189
PM7_Ionization_Energy_ev	11.026
PM7_Energy_Gap_ev	6.837
PM7_Global_Hardness_ev	3.4185
PM7_Global_Softness_ev	0.292525961679099
PM7_Chemical_Potential_ev	-7.6075
PM7_Electronigativity_ev	7.6075
PM7_Back_Donation_Energy_ev	-0.854625
PM7_Electrophilicity_ev	8.46483198040076
OPENEYE_Name	(2~{S})-4-[(~{S})-[(2~{S},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-propyl-ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCC)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	CCC[N@H+](C[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/p+1/fC17H28N7O5/h18,23H,19H2/q+1
InChI_3D	1S/C17H27N7O5/c1-2-4-23(5-3-9(18)17(27)28)6-10-12(25)13(26)16(29-10)24-8-22-11-14(19)20-7-21-15(11)24/h7-10,12-13,16,25-26H,2-6,18H2,1H3,(H,27,28)(H2,19,20,21)/p+2/t9-,10-,12-,13-,16-/m0/s1
AuxInfo	1/1/N:11,13,14,15,16,12,1,2,17,9,3,7,8,5,4,10,6,23,22,19,18,20,24,21,28,29,25,27,26/E:(27,28)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;;s13;s14;s6s14;d1s4;s1d5;d2s3;s2s4s10;s5;s17;s12s15s16;d6;s9s10;s6;s7;s8;s1;s2;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;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;;8.2956,-1.4986,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.1782,-7.1596,0;5.1341,-4.1453,0;4.7664,-6.3509,0;7.1192,-3.116,0;5.3546,-5.5422,0;6.531,-3.9247,0;7.7074,-2.3073,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.5161,-2.8955,0;5.9428,-4.7335,0;9.29,-1.6036,0;3.0528,-2.3694,0;7.8893,-.5848,0;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;4.5825,-7.4537,0;3.7738,-6.8655,0;3.8841,-7.564,0;4.84,-4.5496,0;5.4282,-3.7409,0;4.362,-6.0568,0;5.1707,-6.645,0;7.5235,-3.4101,0;6.7148,-2.8219,0;4.9502,-5.2481,0;5.7589,-5.8363,0;6.1266,-3.6306,0;6.9353,-4.2188,0;7.303,-2.0132,0;-.433,1.25,0;.433,1.25,0;8.8102,-2.4912,0;8.222,-3.2999,0;2.1899,-5.7507,0;.241,-4.2073,0;8.9204,-3.1896,0;6.3471,-5.0276,0;
Duplicates	CHEMBL5187924_p7;CHEMBL5203609_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187924_p7.sdf