CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199733_p7 (2542728)

Formula C₂₅H₅₂N₅O₁₄

MW 646.71

InChIKey OXRACLDREGUJEI-LWRYJYESNA-S

Entry_Date 2023-10-01

Net_Charge 5

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 100

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 19

HB_Donor 12

HB_Acceptor 7

OpenEye_HB_Donors 22

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -8.27

logP -11.6491

PSA 344.42

MR 147.272

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 542.01455

PM7_Total_Energy_ev -8787.33766

PM7_Electronic_Energy_ev -98842.51402

PM7_Dipole_Debye 15.57578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.387

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 569.09

PM7_COSMO_Volue_cubic_ang 737.97

PM7_Electron_Affinity_ev -1.147

PM7_Ionization_Energy_ev -8.879

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.232

PM7_Electronigativity_ev 4.232

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.0170992228854603

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[[(2~{S},3~{R},4~{R},4~{a}~{S},8~{S},8~{a}~{R})-3-azaniumyl-4,8-dihydroxy-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium

SMILES C1COC2C(C1O)OC(C(C2O)[NH3+])OC3C(CC(C(C3OC4C(C(C(O4)CO)OC5C(C(C(C(O5)C[NH3+])O)O)[NH3+])O)O)[NH3+])[NH3+]

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@@H]2[C@@H](O)CCO[C@H]2[C@@H]([C@H]1[NH3+])O)[NH3+]

InChI 1/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/p+5/fC25H52N5O14/h26-30H/q+5

InChI_3D 1S/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/p+5/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+/m1/s1

AuxInfo 1/1/N:1,3,2,24,25,4,5,10,19,20,7,6,11,16,14,13,18,12,9,17,8,15,22,21,23,30,26,27,29,28,41,35,36,39,38,37,40,31,33,34,42,32,44,43/F:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;;s8;s1s9;s4;s5;s6s8;s7;s11s12;s14;;s17;s16;s17;s6;s7;s18;s19;s20;s4;s5;s6;s7;s24;s3s8;s9s21;s19s22;s20s23;s10;s11;s13;s14;s16;s18;s25;s12s21;s15s23;s17s22;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s26;s27;s28;s29;s30;/rC:0,-1.0057,0;8.6565,-.387,0;;8.6637,-1.387,0;7.7898,.1118,0;3.4735,.0022,0;4.8045,-7.1695,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;7.7953,-1.8933,0;6.9214,-.3945,0;2.6012,.5067,0;4.5338,-8.1322,0;6.9198,-1.3997,0;3.5662,-8.3848,0;6.371,-4.9005,0;5.7232,-4.1367,0;2.8621,-7.6673,0;7.2951,-4.5187,0;3.4748,-1.0035,0;4.1005,-6.4521,0;6.2475,-3.2833,0;1.2802,-6.919,0;9.0174,-4.2083,0;10.3852,-1.0724,0;7.1445,.8757,0;4.0722,1.6466,0;6.3821,-7.9271,0;.3762,-6.4915,0;.8679,.5078,0;2.6038,-1.5046,0;3.1257,-6.6973,0;7.2236,-3.5209,0;1.5096,-2.2704,0;8.4429,-2.6553,0;1.9555,1.2703,0;4.6716,-9.8768,0;2.1243,-9.3764,0;4.3369,-3.0687,0;10.0015,-4.031,0;5.1981,-.699,0;6.5837,-2.3415,0;5.5453,-5.4647,0;-.1701,-1.4759,0;-.4925,-.9193,0;8.826,.0834,0;9.1494,-.4712,0;-.4922,-.0878,0;-.1728,.4692,0;8.8372,-1.8559,0;8.1103,.4956,0;3.966,-.0843,0;5.0956,-6.763,0;1.3022,-.249,0;2.1698,-.7551,0;.5468,-1.8868,0;7.4771,-2.279,0;6.7493,.0749,0;2.922,.8902,0;5.0314,-8.181,0;6.4272,-1.314,0;3.7741,-8.8395,0;6.6088,-5.3404,0;5.3781,-4.4984,0;2.5723,-8.0747,0;7.4357,-4.9985,0;3.6455,-1.4734,0;3.8952,-5.9962,0;5.7966,-3.0672,0;1.494,-6.4671,0;1.0664,-7.371,0;8.9287,-3.7163,0;9.1061,-4.7004,0;10.2953,-.5806,0;10.4751,-1.5643,0;6.7625,.5531,0;7.5264,1.1984,0;3.6023,1.8177,0;4.2432,2.1165,0;6.1656,-8.3778,0;6.5985,-7.4764,0;.59,-6.0395,0;.1624,-6.9434,0;1.338,-2.74,0;8.2748,-3.1263,0;2.1247,1.7408,0;5.123,-10.0919,0;2.1636,-9.8748,0;3.8746,-3.2591,0;10.1708,-3.5605,0;10.8771,-.9825,0;6.8218,1.2577,0;4.542,1.4756,0;6.8328,-8.1435,0;-.0758,-6.2777,0;

Duplicates CHEMBL5199733_p7;CHEMBL5201220_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.sdf

Formula	C₂₅H₅₂N₅O₁₄
MW	646.71
InChIKey	OXRACLDREGUJEI-LWRYJYESNA-S
Entry_Date	2023-10-01
Net_Charge	5
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	100
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	19
HB_Donor	12
HB_Acceptor	7
OpenEye_HB_Donors	22
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-8.27
logP	-11.6491
PSA	344.42
MR	147.272
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	542.01455
PM7_Total_Energy_ev	-8787.33766
PM7_Electronic_Energy_ev	-98842.51402
PM7_Dipole_Debye	15.57578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.387
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	569.09
PM7_COSMO_Volue_cubic_ang	737.97
PM7_Electron_Affinity_ev	-1.147
PM7_Ionization_Energy_ev	-8.879
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.232
PM7_Electronigativity_ev	4.232
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.0170992228854603
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-[[(2~{S},3~{R},4~{R},4~{a}~{S},8~{S},8~{a}~{R})-3-azaniumyl-4,8-dihydroxy-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILES	C1COC2C(C1O)OC(C(C2O)[NH3+])OC3C(CC(C(C3OC4C(C(C(O4)CO)OC5C(C(C(C(O5)C[NH3+])O)O)[NH3+])O)O)[NH3+])[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@@H]2[C@@H](O)CCO[C@H]2[C@@H]([C@H]1[NH3+])O)[NH3+]
InChI	1/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/p+5/fC25H52N5O14/h26-30H/q+5
InChI_3D	1S/C25H47N5O14/c26-4-9-14(34)15(35)11(29)23(39-9)43-20-10(5-31)40-25(17(20)37)44-22-13(33)6(27)3-7(28)18(22)41-24-12(30)16(36)21-19(42-24)8(32)1-2-38-21/h6-25,31-37H,1-5,26-30H2/p+5/t6-,7+,8+,9+,10-,11-,12-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+/m1/s1
AuxInfo	1/1/N:1,3,2,24,25,4,5,10,19,20,7,6,11,16,14,13,18,12,9,17,8,15,22,21,23,30,26,27,29,28,41,35,36,39,38,37,40,31,33,34,42,32,44,43/F:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;;;s8;s1s9;s4;s5;s6s8;s7;s11s12;s14;;s17;s16;s17;s6;s7;s18;s19;s20;s4;s5;s6;s7;s24;s3s8;s9s21;s19s22;s20s23;s10;s11;s13;s14;s16;s18;s25;s12s21;s15s23;s17s22;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s26;s27;s28;s29;s30;/rC:0,-1.0057,0;8.6565,-.387,0;;8.6637,-1.387,0;7.7898,.1118,0;3.4735,.0022,0;4.8045,-7.1695,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;7.7953,-1.8933,0;6.9214,-.3945,0;2.6012,.5067,0;4.5338,-8.1322,0;6.9198,-1.3997,0;3.5662,-8.3848,0;6.371,-4.9005,0;5.7232,-4.1367,0;2.8621,-7.6673,0;7.2951,-4.5187,0;3.4748,-1.0035,0;4.1005,-6.4521,0;6.2475,-3.2833,0;1.2802,-6.919,0;9.0174,-4.2083,0;10.3852,-1.0724,0;7.1445,.8757,0;4.0722,1.6466,0;6.3821,-7.9271,0;.3762,-6.4915,0;.8679,.5078,0;2.6038,-1.5046,0;3.1257,-6.6973,0;7.2236,-3.5209,0;1.5096,-2.2704,0;8.4429,-2.6553,0;1.9555,1.2703,0;4.6716,-9.8768,0;2.1243,-9.3764,0;4.3369,-3.0687,0;10.0015,-4.031,0;5.1981,-.699,0;6.5837,-2.3415,0;5.5453,-5.4647,0;-.1701,-1.4759,0;-.4925,-.9193,0;8.826,.0834,0;9.1494,-.4712,0;-.4922,-.0878,0;-.1728,.4692,0;8.8372,-1.8559,0;8.1103,.4956,0;3.966,-.0843,0;5.0956,-6.763,0;1.3022,-.249,0;2.1698,-.7551,0;.5468,-1.8868,0;7.4771,-2.279,0;6.7493,.0749,0;2.922,.8902,0;5.0314,-8.181,0;6.4272,-1.314,0;3.7741,-8.8395,0;6.6088,-5.3404,0;5.3781,-4.4984,0;2.5723,-8.0747,0;7.4357,-4.9985,0;3.6455,-1.4734,0;3.8952,-5.9962,0;5.7966,-3.0672,0;1.494,-6.4671,0;1.0664,-7.371,0;8.9287,-3.7163,0;9.1061,-4.7004,0;10.2953,-.5806,0;10.4751,-1.5643,0;6.7625,.5531,0;7.5264,1.1984,0;3.6023,1.8177,0;4.2432,2.1165,0;6.1656,-8.3778,0;6.5985,-7.4764,0;.59,-6.0395,0;.1624,-6.9434,0;1.338,-2.74,0;8.2748,-3.1263,0;2.1247,1.7408,0;5.123,-10.0919,0;2.1636,-9.8748,0;3.8746,-3.2591,0;10.1708,-3.5605,0;10.8771,-.9825,0;6.8218,1.2577,0;4.542,1.4756,0;6.8328,-8.1435,0;-.0758,-6.2777,0;
Duplicates	CHEMBL5199733_p7;CHEMBL5201220_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199733_p7.sdf