CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199159_p7_t0 (2542106)

Formula C₄₃H₅₈N₈O₁₇

MW 958.97

InChIKey AWZHTMHCIYPHSD-FXRQSOPPNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 126

Number_Heavy_Atoms 68

Number_Rings 9

Number_Bonds 134

Rotat_Bonds 24

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 25

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -5.44

logP -5.0485

PSA 326.75

MR 245.846

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.43539

PM7_Total_Energy_ev -12558.99522

PM7_Electronic_Energy_ev -167997.16974

PM7_Dipole_Debye 36.029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.677

PM7_LUMO_Energy_ev -6.313

PM7_COSMO_Area_square_ang 763.03

PM7_COSMO_Volue_cubic_ang 1068.68

PM7_Electron_Affinity_ev 6.313

PM7_Ionization_Energy_ev 12.677

PM7_Energy_Gap_ev 6.364

PM7_Global_Hardness_ev 3.182

PM7_Global_Softness_ev 0.3142677561282212

PM7_Chemical_Potential_ev -9.495

PM7_Electronigativity_ev 9.495

PM7_Back_Donation_Energy_ev -0.7955

PM7_Electrophilicity_ev 14.166408705216845

OPENEYE_Name 2-[[1-[2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methylamino]-6,13-bis(2-morpholin-4-ium-4-ylethyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

SMILES c1cc2c3c4c1C(=O)N(C(=O)c4cc(c3C(=O)N(C2=O)CC[NH+]5CCOCC5)NCc6cn(nn6)CCOC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)CC[NH+]9CCOCC9

Canonical_SMILES OC[C@H]1O[C@@H](OCCn2nnc(c2)CNc2cc3c(=O)n(CC[NH+]4CCOCC4)c(=O)c4c3c3c2c(=O)n(CC[NH+]2CCOCC2)c(=O)c3cc4)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C43H56N8O17/c52-20-27-32(54)33(55)35(57)43(66-27)68-37-28(21-53)67-42(36(58)34(37)56)65-16-11-49-19-22(45-46-49)18-44-26-17-25-29-23(38(59)50(40(25)61)5-3-47-7-12-63-13-8-47)1-2-24-30(29)31(26)41(62)51(39(24)60)6-4-48-9-14-64-15-10-48/h1-2,17,19,27-28,32-37,42-44,52-58H,3-16,18,20-21H2/p+2/fC43H58N8O17/h47-48H/q+2

InChI_3D 1S/C43H56N8O17/c52-20-27-32(54)33(55)35(57)43(66-27)68-37-28(21-53)67-42(36(58)34(37)56)65-16-11-49-19-22(45-46-49)18-44-26-17-25-29-23(38(59)50(40(25)61)5-3-47-7-12-63-13-8-47)1-2-24-30(29)31(26)41(62)51(39(24)60)6-4-48-9-14-64-15-10-48/h1-2,17,19,27-28,32-37,42-44,52-58H,3-16,18,20-21H2/p+2/t27-,28-,32-,33+,34-,35-,36-,37-,42-,43-/m1/s1

AuxInfo 1/1/N:1,2,41,42,39,40,17,18,19,20,38,21,22,23,24,43,3,35,4,36,37,12,7,8,9,11,31,32,5,6,10,27,25,26,29,30,28,13,14,15,16,34,33,51,44,45,49,50,46,47,48,65,66,62,60,61,63,64,52,53,54,55,56,57,68,58,59,67/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d5;s2d6;d3s5;s6;s3d10;d4;s7;s8;s9;s10;;;;;s17;s18;s19;s20;;;s25;s26;s25;s26;s27;s28;s29;s30;s12;s31;s32;;;;s39;s40;s38;s12;d44;s4s38s45;s13s15s39;s14s16s40;s17s18s41;s19s20s42;s11s35;d13;d14;d15;d16;s21s22;s23s24;s31s33;s32s34;s25;s26;s27;s29;s30;s36;s37;s28s33;s34s43;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s51;s60;s61;s62;s63;s64;s65;s66;s49;s50;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;1.5649,4.4582,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;3.0421,1.7449,0;2.5585,4.3461,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-4.6879,-.3523,0;-3.5758,.9794,0;9.7488,.2545,0;8.6182,-1.0616,0;-5.4595,.292,0;-4.3474,1.6237,0;10.5112,-.4005,0;9.3807,-1.7166,0;-7.1321,10.9508,0;-3.729,8.0463,0;-6.5806,11.785,0;-3.1726,8.8772,0;-6.6907,10.0535,0;-3.2928,7.1464,0;-5.5774,11.7212,0;-2.1698,8.8075,0;-5.6875,9.9897,0;-2.2901,7.0767,0;3.053,3.4769,0;-3.9003,12.2208,0;-.4897,9.2973,0;.4463,5.847,0;-1,-.0014,0;6.0563,-.0448,0;-2,-.0028,0;7.0562,-.0574,0;-.4658,6.2569,0;2.9705,5.2589,0;2.2311,5.9346,0;1.3584,5.437,0;;5.0564,-.0322,0;-3.75,-.0053,0;8.8061,-.0794,0;3.5476,2.6077,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-5.2931,1.2833,0;10.3311,-1.3894,0;-5.1258,10.8233,0;-1.7235,7.9069,0;-8.5424,9.9146,0;-5.1453,7.0184,0;-8.1851,12.4836,0;-6.4984,8.3141,0;-3.1108,5.4059,0;-2.9419,12.5063,0;.4703,9.5771,0;-4.773,9.5852,0;-1.3779,6.6668,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;1.2286,4.0882,0;-4.436,-.7842,0;-5.0698,-.675,0;-3.3264,1.4128,0;-3.1059,.8086,0;9.503,.6899,0;10.1352,.5718,0;8.3628,-1.4914,0;8.1507,-.8842,0;-5.7076,-.1421,0;-5.9304,.46,0;-4.5967,2.0571,0;-3.9645,1.9453,0;10.7654,.03,0;10.9798,-.5752,0;9.6239,-2.1534,0;8.9933,-2.0328,0;-7.4943,11.2955,0;-4.0892,8.3931,0;-6.4632,12.271,0;-3.0523,9.3625,0;-7.1707,9.9136,0;-3.7737,7.0093,0;-5.6338,12.218,0;-2.2233,9.3047,0;-5.8064,9.504,0;-2.4118,6.5917,0;3.4876,3.7242,0;2.6185,3.2297,0;-4.043,12.7,0;-3.7575,11.7416,0;-.6297,9.7773,0;-.3498,8.8172,0;.6513,6.303,0;.2414,5.3909,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-1.9993,-.5028,0;-2.0007,.4972,0;7.0625,.4426,0;7.05,-.5573,0;-.6708,5.8008,0;-.2609,6.7129,0;4.0476,2.6046,0;-9.0003,10.1155,0;-5.602,7.222,0;-8.2415,12.9804,0;-6.9014,8.018,0;-3.5155,5.1122,0;-2.8259,12.9927,0;.5891,10.0628,0;-3.6615,-.4974,0;8.7245,.4139,0;

Duplicates CHEMBL5199159_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199159_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199159_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199159_p7_t0.sdf

Formula	C₄₃H₅₈N₈O₁₇
MW	958.97
InChIKey	AWZHTMHCIYPHSD-FXRQSOPPNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	126
Number_Heavy_Atoms	68
Number_Rings	9
Number_Bonds	134
Rotat_Bonds	24
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	25
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-5.44
logP	-5.0485
PSA	326.75
MR	245.846
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.43539
PM7_Total_Energy_ev	-12558.99522
PM7_Electronic_Energy_ev	-167997.16974
PM7_Dipole_Debye	36.029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.677
PM7_LUMO_Energy_ev	-6.313
PM7_COSMO_Area_square_ang	763.03
PM7_COSMO_Volue_cubic_ang	1068.68
PM7_Electron_Affinity_ev	6.313
PM7_Ionization_Energy_ev	12.677
PM7_Energy_Gap_ev	6.364
PM7_Global_Hardness_ev	3.182
PM7_Global_Softness_ev	0.3142677561282212
PM7_Chemical_Potential_ev	-9.495
PM7_Electronigativity_ev	9.495
PM7_Back_Donation_Energy_ev	-0.7955
PM7_Electrophilicity_ev	14.166408705216845
OPENEYE_Name	2-[[1-[2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyethyl]triazol-4-yl]methylamino]-6,13-bis(2-morpholin-4-ium-4-ylethyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILES	c1cc2c3c4c1C(=O)N(C(=O)c4cc(c3C(=O)N(C2=O)CC[NH+]5CCOCC5)NCc6cn(nn6)CCOC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)CC[NH+]9CCOCC9
Canonical_SMILES	OC[C@H]1O[C@@H](OCCn2nnc(c2)CNc2cc3c(=O)n(CC[NH+]4CCOCC4)c(=O)c4c3c3c2c(=O)n(CC[NH+]2CCOCC2)c(=O)c3cc4)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C43H56N8O17/c52-20-27-32(54)33(55)35(57)43(66-27)68-37-28(21-53)67-42(36(58)34(37)56)65-16-11-49-19-22(45-46-49)18-44-26-17-25-29-23(38(59)50(40(25)61)5-3-47-7-12-63-13-8-47)1-2-24-30(29)31(26)41(62)51(39(24)60)6-4-48-9-14-64-15-10-48/h1-2,17,19,27-28,32-37,42-44,52-58H,3-16,18,20-21H2/p+2/fC43H58N8O17/h47-48H/q+2
InChI_3D	1S/C43H56N8O17/c52-20-27-32(54)33(55)35(57)43(66-27)68-37-28(21-53)67-42(36(58)34(37)56)65-16-11-49-19-22(45-46-49)18-44-26-17-25-29-23(38(59)50(40(25)61)5-3-47-7-12-63-13-8-47)1-2-24-30(29)31(26)41(62)51(39(24)60)6-4-48-9-14-64-15-10-48/h1-2,17,19,27-28,32-37,42-44,52-58H,3-16,18,20-21H2/p+2/t27-,28-,32-,33+,34-,35-,36-,37-,42-,43-/m1/s1
AuxInfo	1/1/N:1,2,41,42,39,40,17,18,19,20,38,21,22,23,24,43,3,35,4,36,37,12,7,8,9,11,31,32,5,6,10,27,25,26,29,30,28,13,14,15,16,34,33,51,44,45,49,50,46,47,48,65,66,62,60,61,63,64,52,53,54,55,56,57,68,58,59,67/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d5;s2d6;d3s5;s6;s3d10;d4;s7;s8;s9;s10;;;;;s17;s18;s19;s20;;;s25;s26;s25;s26;s27;s28;s29;s30;s12;s31;s32;;;;s39;s40;s38;s12;d44;s4s38s45;s13s15s39;s14s16s40;s17s18s41;s19s20s42;s11s35;d13;d14;d15;d16;s21s22;s23s24;s31s33;s32s34;s25;s26;s27;s29;s30;s36;s37;s28s33;s34s43;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s51;s60;s61;s62;s63;s64;s65;s66;s49;s50;/rC:2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;1.5649,4.4582,0;2.0181,-.002,0;3.0256,-.0107,0;1.5086,-.8706,0;3.5211,-.8927,0;1.5203,.8769,0;3.5443,.8642,0;3.0421,1.7449,0;2.5585,4.3461,0;.5086,-.8712,0;4.5376,-.9072,0;.5086,.8769,0;4.5588,.8573,0;-4.6879,-.3523,0;-3.5758,.9794,0;9.7488,.2545,0;8.6182,-1.0616,0;-5.4595,.292,0;-4.3474,1.6237,0;10.5112,-.4005,0;9.3807,-1.7166,0;-7.1321,10.9508,0;-3.729,8.0463,0;-6.5806,11.785,0;-3.1726,8.8772,0;-6.6907,10.0535,0;-3.2928,7.1464,0;-5.5774,11.7212,0;-2.1698,8.8075,0;-5.6875,9.9897,0;-2.2901,7.0767,0;3.053,3.4769,0;-3.9003,12.2208,0;-.4897,9.2973,0;.4463,5.847,0;-1,-.0014,0;6.0563,-.0448,0;-2,-.0028,0;7.0562,-.0574,0;-.4658,6.2569,0;2.9705,5.2589,0;2.2311,5.9346,0;1.3584,5.437,0;;5.0564,-.0322,0;-3.75,-.0053,0;8.8061,-.0794,0;3.5476,2.6077,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-5.2931,1.2833,0;10.3311,-1.3894,0;-5.1258,10.8233,0;-1.7235,7.9069,0;-8.5424,9.9146,0;-5.1453,7.0184,0;-8.1851,12.4836,0;-6.4984,8.3141,0;-3.1108,5.4059,0;-2.9419,12.5063,0;.4703,9.5771,0;-4.773,9.5852,0;-1.3779,6.6668,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;1.2286,4.0882,0;-4.436,-.7842,0;-5.0698,-.675,0;-3.3264,1.4128,0;-3.1059,.8086,0;9.503,.6899,0;10.1352,.5718,0;8.3628,-1.4914,0;8.1507,-.8842,0;-5.7076,-.1421,0;-5.9304,.46,0;-4.5967,2.0571,0;-3.9645,1.9453,0;10.7654,.03,0;10.9798,-.5752,0;9.6239,-2.1534,0;8.9933,-2.0328,0;-7.4943,11.2955,0;-4.0892,8.3931,0;-6.4632,12.271,0;-3.0523,9.3625,0;-7.1707,9.9136,0;-3.7737,7.0093,0;-5.6338,12.218,0;-2.2233,9.3047,0;-5.8064,9.504,0;-2.4118,6.5917,0;3.4876,3.7242,0;2.6185,3.2297,0;-4.043,12.7,0;-3.7575,11.7416,0;-.6297,9.7773,0;-.3498,8.8172,0;.6513,6.303,0;.2414,5.3909,0;-1.0007,.4986,0;-.9993,-.5014,0;6.05,-.5447,0;6.0626,.4552,0;-1.9993,-.5028,0;-2.0007,.4972,0;7.0625,.4426,0;7.05,-.5573,0;-.6708,5.8008,0;-.2609,6.7129,0;4.0476,2.6046,0;-9.0003,10.1155,0;-5.602,7.222,0;-8.2415,12.9804,0;-6.9014,8.018,0;-3.5155,5.1122,0;-2.8259,12.9927,0;.5891,10.0628,0;-3.6615,-.4974,0;8.7245,.4139,0;
Duplicates	CHEMBL5199159_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199159_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199159_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199159_p7_t0.sdf