CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192893_p7 (2535341)

Formula C₁₉H₂₈N₇O₅

MW 434.47

InChIKey KWQCJNFPRKGFDP-JEEXFSDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

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 -3.5

logP -3.0092

PSA 188.69

MR 112.866

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.27683

PM7_Total_Energy_ev -5481.75942

PM7_Electronic_Energy_ev -50362.57847

PM7_Dipole_Debye 23.8603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.978

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 408.67

PM7_COSMO_Volue_cubic_ang 503.93

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 10.978

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -7.5175

PM7_Electronigativity_ev 7.5175

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 8.165410525935558

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-(1,1-dimethylprop-2-ynyl)ammonio]-2-azaniumyl-butanoate

SMILES C#CC(C)(C)[NH+](CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)CCC(C(=O)[O-])[NH3+]

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

InChI 1/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/p+1/fC19H28N7O5/h20,25H,21H2/q+1

InChI_3D 1S/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/p+2/t10-,11+,13+,14+,17+/m0/s1

AuxInfo 1/1/N:1,13,14,2,16,17,15,3,4,18,11,5,9,10,7,6,12,8,19,25,24,21,20,22,26,23,30,31,27,29,28/E:(2,3)(29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;s5;;;s9;s9;s10;;;s11;;s16;s8s16;s2s13s14;d3s6;s3d7;d4s5;s4s6s12;s7;s18;s15s17s19;d8;s11s12;s8;s9;s10;s1;s3;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s24;s24;s25;s25;s30;s31;s25;s26;/rC:4.307,-2.3072,0;5.1157,-2.8954,0;-.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;3.9026,-2.0131,0;-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;7.0272,-3.6674,0;6.439,-4.4762,0;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;-.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 CHEMBL5192893_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p7.sdf

Formula	C₁₉H₂₈N₇O₅
MW	434.47
InChIKey	KWQCJNFPRKGFDP-JEEXFSDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
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	-3.5
logP	-3.0092
PSA	188.69
MR	112.866
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.27683
PM7_Total_Energy_ev	-5481.75942
PM7_Electronic_Energy_ev	-50362.57847
PM7_Dipole_Debye	23.8603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.978
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	408.67
PM7_COSMO_Volue_cubic_ang	503.93
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	10.978
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-7.5175
PM7_Electronigativity_ev	7.5175
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	8.165410525935558
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-(1,1-dimethylprop-2-ynyl)ammonio]-2-azaniumyl-butanoate
SMILES	C#CC(C)(C)[NH+](CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	C#CC([N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+])(C)C
InChI	1/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/p+1/fC19H28N7O5/h20,25H,21H2/q+1
InChI_3D	1S/C19H27N7O5/c1-4-19(2,3)25(6-5-10(20)18(29)30)7-11-13(27)14(28)17(31-11)26-9-24-12-15(21)22-8-23-16(12)26/h1,8-11,13-14,17,27-28H,5-7,20H2,2-3H3,(H,29,30)(H2,21,22,23)/p+2/t10-,11+,13+,14+,17+/m0/s1
AuxInfo	1/1/N:1,13,14,2,16,17,15,3,4,18,11,5,9,10,7,6,12,8,19,25,24,21,20,22,26,23,30,31,27,29,28/E:(2,3)(29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d5;s5;;;s9;s9;s10;;;s11;;s16;s8s16;s2s13s14;d3s6;s3d7;d4s5;s4s6s12;s7;s18;s15s17s19;d8;s11s12;s8;s9;s10;s1;s3;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s24;s24;s25;s25;s30;s31;s25;s26;/rC:4.307,-2.3072,0;5.1157,-2.8954,0;-.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;3.9026,-2.0131,0;-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;7.0272,-3.6674,0;6.439,-4.4762,0;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;-.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	CHEMBL5192893_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192893_p7.sdf