CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190171_p7 (2532344)

Formula C₁₈H₃₀N₇O₅

MW 424.48

InChIKey QVZXJMZHAVDSDF-AKRWGEJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 4

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 -3.44

logP -2.6209

PSA 188.69

MR 109.859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.12021

PM7_Total_Energy_ev -5388.15466

PM7_Electronic_Energy_ev -47760.73075

PM7_Dipole_Debye 2.23196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.399

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 421.48

PM7_COSMO_Volue_cubic_ang 500.6

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 11.399

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -7.567

PM7_Electronigativity_ev 7.567

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 7.4712276878914405

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-butyl-ammonio]-2-azaniumyl-butanoate

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

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

InChI 1/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/p+1/fC18H30N7O5/h19,24H,20H2/q+1

InChI_3D 1S/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/p+2/t10-,11+,13+,14+,17+/m0/s1

AuxInfo 1/1/N:11,13,14,15,16,17,12,1,2,18,9,3,7,8,5,4,10,6,24,23,20,19,21,25,22,29,30,26,28,27/E:(28,29)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;s13;;s14;s15;s6s15;d1s4;s1d5;d2s3;s2s4s10;s5;s18;s12s16s17;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;s17;s18;s23;s23;s24;s24;s29;s30;s24;s25;/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;3.59,-7.9683,0;5.1341,-4.1453,0;4.1782,-7.1596,0;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;3.9943,-8.2624,0;3.1856,-7.6742,0;3.2959,-8.3727,0;4.84,-4.5496,0;5.4282,-3.7409,0;3.7738,-6.8655,0;4.5825,-7.4537,0;4.362,-6.0568,0;5.1707,-6.645,0;7.5235,-3.4101,0;6.7148,-2.8219,0;5.7589,-5.8363,0;4.9502,-5.2481,0;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 CHEMBL5190171_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p7.sdf

Formula	C₁₈H₃₀N₇O₅
MW	424.48
InChIKey	QVZXJMZHAVDSDF-AKRWGEJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	4
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	-3.44
logP	-2.6209
PSA	188.69
MR	109.859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.12021
PM7_Total_Energy_ev	-5388.15466
PM7_Electronic_Energy_ev	-47760.73075
PM7_Dipole_Debye	2.23196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.399
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	421.48
PM7_COSMO_Volue_cubic_ang	500.6
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	11.399
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-7.567
PM7_Electronigativity_ev	7.567
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	7.4712276878914405
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-butyl-ammonio]-2-azaniumyl-butanoate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)C[NH+](CCCC)CCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	CCCC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/p+1/fC18H30N7O5/h19,24H,20H2/q+1
InChI_3D	1S/C18H29N7O5/c1-2-3-5-24(6-4-10(19)18(28)29)7-11-13(26)14(27)17(30-11)25-9-23-12-15(20)21-8-22-16(12)25/h8-11,13-14,17,26-27H,2-7,19H2,1H3,(H,28,29)(H2,20,21,22)/p+2/t10-,11+,13+,14+,17+/m0/s1
AuxInfo	1/1/N:11,13,14,15,16,17,12,1,2,18,9,3,7,8,5,4,10,6,24,23,20,19,21,25,22,29,30,26,28,27/E:(28,29)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;s7;s8;;s9;s11;s13;;s14;s15;s6s15;d1s4;s1d5;d2s3;s2s4s10;s5;s18;s12s16s17;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;s17;s18;s23;s23;s24;s24;s29;s30;s24;s25;/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;3.59,-7.9683,0;5.1341,-4.1453,0;4.1782,-7.1596,0;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;3.9943,-8.2624,0;3.1856,-7.6742,0;3.2959,-8.3727,0;4.84,-4.5496,0;5.4282,-3.7409,0;3.7738,-6.8655,0;4.5825,-7.4537,0;4.362,-6.0568,0;5.1707,-6.645,0;7.5235,-3.4101,0;6.7148,-2.8219,0;5.7589,-5.8363,0;4.9502,-5.2481,0;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	CHEMBL5190171_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190171_p7.sdf