CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196058_p7 (2538819)

Formula C₃₂H₄₄N₈O₅

MW 620.75

InChIKey ZLHYSNFCYFOANJ-AYMOOSDENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.46

logP 0.5279

PSA 201.89

MR 171.267

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.21034

PM7_Total_Energy_ev -7475.62008

PM7_Electronic_Energy_ev -90664.81269

PM7_Dipole_Debye 13.66675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.98

PM7_LUMO_Energy_ev -5.735

PM7_COSMO_Area_square_ang 515.52

PM7_COSMO_Volue_cubic_ang 761.56

PM7_Electron_Affinity_ev 5.735

PM7_Ionization_Energy_ev 13.98

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -9.8575

PM7_Electronigativity_ev 9.8575

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 11.78536158277744

OPENEYE_Name [(2~{S},5~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-5-azaniumyl-6-[2-(4-methoxyphenyl)ethylamino]-6-oxo-hexyl]-benzyl-ammonium

SMILES c1ccc(cc1)C[NH2+]CC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)NCCc5ccc(cc5)OC)[NH3+]

Canonical_SMILES COc1ccc(cc1)CCNC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C[NH2+]Cc1ccccc1)[NH3+]

InChI 1/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/p+2/fC32H44N8O5/h33,35-36H,34H2/q+2

InChI_3D 1S/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/p+2/t22-,24-,25+,27+,28+,32+/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,28,8,9,27,24,29,26,25,30,10,11,12,13,32,15,31,21,14,19,20,17,16,18,22,38,37,40,39,34,33,35,36,43,44,41,45,42/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s6d7;d4s5;;s8d9;d14;s14;;;s19;s19;s20;;s12;s13;s21;;s27;s24;;s18s27;s26s28s30;d10s16;s10d17;d11s14;s11s16s22;s17;s31;s18s29;s25s30;d18;s21s22;s19;s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;s39;s40;s43;s44;s38;s40;/rC:8.8715,.5684,0;7.8774,.6763,0;9.2805,-.3442,0;7.2861,-.1366,0;8.6892,-1.1571,0;7.6141,-9.6568,0;6.5935,-11.0599,0;8.427,-10.248,0;7.4064,-11.6512,0;-.868,-1.5137,0;2.4178,-1.0115,0;6.7015,-10.0657,0;7.689,-1.0574,0;.868,-.5079,0;8.3273,-11.2482,0;.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;10.0498,-11.4302,0;5.8927,-9.4775,0;7.1008,-1.8662,0;4.5275,-3.7041,0;4.1598,-5.9097,0;4.748,-5.101,0;5.084,-8.8893,0;5.9244,-3.4836,0;3.5716,-6.7185,0;5.3362,-4.2923,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.9834,-7.5272,0;4.2753,-8.3011,0;6.5126,-2.6749,0;5.2941,-6.9004,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.136,-11.8364,0;9.1656,.9728,0;7.6749,1.1335,0;9.7778,-.396,0;6.789,-.0826,0;8.8937,-1.6134,0;7.6659,-9.1595,0;6.1364,-11.2624,0;8.8833,-10.0436,0;7.3525,-12.1482,0;-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;9.8466,-10.9733,0;10.2529,-11.887,0;10.5066,-11.227,0;6.1868,-9.0732,0;5.5986,-9.8819,0;6.6965,-1.5721,0;7.5052,-2.1603,0;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;5.3781,-8.485,0;4.7899,-9.2937,0;6.3288,-3.7777,0;5.5201,-3.1895,0;3.1673,-6.4244,0;5.7406,-4.5864,0;-.433,1.25,0;.433,1.25,0;2.5791,-7.2331,0;3.3878,-7.8213,0;3.8184,-8.5043,0;6.1083,-2.3808,0;2.1899,-5.7507,0;.241,-4.2073,0;2.6893,-7.9315,0;6.917,-2.969,0;

Duplicates CHEMBL5196058_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p7.sdf

Formula	C₃₂H₄₄N₈O₅
MW	620.75
InChIKey	ZLHYSNFCYFOANJ-AYMOOSDENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.46
logP	0.5279
PSA	201.89
MR	171.267
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.21034
PM7_Total_Energy_ev	-7475.62008
PM7_Electronic_Energy_ev	-90664.81269
PM7_Dipole_Debye	13.66675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.98
PM7_LUMO_Energy_ev	-5.735
PM7_COSMO_Area_square_ang	515.52
PM7_COSMO_Volue_cubic_ang	761.56
PM7_Electron_Affinity_ev	5.735
PM7_Ionization_Energy_ev	13.98
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-9.8575
PM7_Electronigativity_ev	9.8575
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	11.78536158277744
OPENEYE_Name	[(2~{S},5~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-5-azaniumyl-6-[2-(4-methoxyphenyl)ethylamino]-6-oxo-hexyl]-benzyl-ammonium
SMILES	c1ccc(cc1)C[NH2+]CC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)NCCc5ccc(cc5)OC)[NH3+]
Canonical_SMILES	COc1ccc(cc1)CCNC(=O)[C@H](CC[C@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C[NH2+]Cc1ccccc1)[NH3+]
InChI	1/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/p+2/fC32H44N8O5/h33,35-36H,34H2/q+2
InChI_3D	1S/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/p+2/t22-,24-,25+,27+,28+,32+/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,28,8,9,27,24,29,26,25,30,10,11,12,13,32,15,31,21,14,19,20,17,16,18,22,38,37,40,39,34,33,35,36,43,44,41,45,42/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s6d7;d4s5;;s8d9;d14;s14;;;s19;s19;s20;;s12;s13;s21;;s27;s24;;s18s27;s26s28s30;d10s16;s10d17;d11s14;s11s16s22;s17;s31;s18s29;s25s30;d18;s21s22;s19;s20;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s37;s37;s38;s38;s39;s40;s43;s44;s38;s40;/rC:8.8715,.5684,0;7.8774,.6763,0;9.2805,-.3442,0;7.2861,-.1366,0;8.6892,-1.1571,0;7.6141,-9.6568,0;6.5935,-11.0599,0;8.427,-10.248,0;7.4064,-11.6512,0;-.868,-1.5137,0;2.4178,-1.0115,0;6.7015,-10.0657,0;7.689,-1.0574,0;.868,-.5079,0;8.3273,-11.2482,0;.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;10.0498,-11.4302,0;5.8927,-9.4775,0;7.1008,-1.8662,0;4.5275,-3.7041,0;4.1598,-5.9097,0;4.748,-5.101,0;5.084,-8.8893,0;5.9244,-3.4836,0;3.5716,-6.7185,0;5.3362,-4.2923,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.9834,-7.5272,0;4.2753,-8.3011,0;6.5126,-2.6749,0;5.2941,-6.9004,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.136,-11.8364,0;9.1656,.9728,0;7.6749,1.1335,0;9.7778,-.396,0;6.789,-.0826,0;8.8937,-1.6134,0;7.6659,-9.1595,0;6.1364,-11.2624,0;8.8833,-10.0436,0;7.3525,-12.1482,0;-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;9.8466,-10.9733,0;10.2529,-11.887,0;10.5066,-11.227,0;6.1868,-9.0732,0;5.5986,-9.8819,0;6.6965,-1.5721,0;7.5052,-2.1603,0;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;5.3781,-8.485,0;4.7899,-9.2937,0;6.3288,-3.7777,0;5.5201,-3.1895,0;3.1673,-6.4244,0;5.7406,-4.5864,0;-.433,1.25,0;.433,1.25,0;2.5791,-7.2331,0;3.3878,-7.8213,0;3.8184,-8.5043,0;6.1083,-2.3808,0;2.1899,-5.7507,0;.241,-4.2073,0;2.6893,-7.9315,0;6.917,-2.969,0;
Duplicates	CHEMBL5196058_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196058_p7.sdf