CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195378_p7_t0 (2538085)

Formula C₄₁H₅₈N₈O₁₄S

MW 919.01

InChIKey ZOKUHTSFAUVBCD-FBMYKLLTNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 128

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 22

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.29

logP -6.2313

PSA 324.36

MR 237.556

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.81316

PM7_Total_Energy_ev -11605.58107

PM7_Electronic_Energy_ev -151389.8632

PM7_Dipole_Debye 31.46527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.637

PM7_LUMO_Energy_ev -6.346

PM7_COSMO_Area_square_ang 761.18

PM7_COSMO_Volue_cubic_ang 1066.07

PM7_Electron_Affinity_ev 6.346

PM7_Ionization_Energy_ev 12.637

PM7_Energy_Gap_ev 6.291

PM7_Global_Hardness_ev 3.1455

PM7_Global_Softness_ev 0.3179144810046098

PM7_Chemical_Potential_ev -9.4915

PM7_Electronigativity_ev 9.4915

PM7_Back_Donation_Energy_ev -0.786375

PM7_Electrophilicity_ev 14.32023084565252

OPENEYE_Name 3-[2-[[1-[2-[(2~{S},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]sulfanylethyl]triazol-4-yl]methylamino]-13-[3-(dimethylammonio)propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl-dimethyl-ammonium

SMILES c1cc2c3c4c1C(=O)N(C(=O)c4cc(c3C(=O)N(C2=O)CCC[NH+](C)C)NCc5cn(nn5)CCSC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)CCC[NH+](C)C

Canonical_SMILES OC[C@H]1O[C@@H](SCCn2nnc(c2)CNc2cc3c(=O)n(CCC[NH+](C)C)c(=O)c4c3c3c2c(=O)n(CCC[NH+](C)C)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/C41H56N8O14S/c1-45(2)9-5-11-48-36(57)21-7-8-22-28-27(21)23(38(48)59)15-24(29(28)39(60)49(37(22)58)12-6-10-46(3)4)42-16-20-17-47(44-43-20)13-14-64-41-34(56)32(54)35(26(19-51)62-41)63-40-33(55)31(53)30(52)25(18-50)61-40/h7-8,15,17,25-26,30-35,40-42,50-56H,5-6,9-14,16,18-19H2,1-4H3/p+2/fC41H58N8O14S/h45-46H/q+2

InChI_3D 1S/C41H56N8O14S/c1-45(2)9-5-11-48-36(57)21-7-8-22-28-27(21)23(38(48)59)15-24(29(28)39(60)49(37(22)58)12-6-10-46(3)4)42-16-20-17-47(44-43-20)13-14-64-41-34(56)32(54)35(26(19-51)62-41)63-40-33(55)31(53)30(52)25(18-50)61-40/h7-8,15,17,25-26,30-35,40-42,50-56H,5-6,9-14,16,18-19H2,1-4H3/p+2/t25-,26-,30-,31+,32-,33-,34-,35-,40-,41+/m1/s1

AuxInfo 1/1/N:27,28,29,30,34,35,1,2,39,40,37,38,36,41,3,31,4,32,33,12,7,8,9,11,23,24,5,6,10,19,17,18,21,22,20,13,14,15,16,25,26,47,42,43,48,49,44,45,46,61,62,58,56,57,59,60,50,51,52,53,54,55,63,64/E:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d5;s2d6;d3s5;s6;s3d10;d4;s7;s8;s9;s10;;;s17;s18;s17;s18;s19;s20;s21;s22;;;;;s12;s23;s24;;;;s34;s35;s34;s35;s36;s12;d42;s4s36s43;s13s15s37;s14s16s38;s11s31;s27s28s39;s29s30s40;d13;d14;d15;d16;s23s25;s24s26;s17;s18;s19;s21;s22;s32;s33;s20s25;s26s41;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s47;s56;s57;s58;s59;s60;s61;s62;s48;s49;/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;-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;-4.7486,-1.0067,0;-5.75,-.0081,0;9.0435,-1.0824,0;10.056,-.0951,0;3.053,3.4769,0;-3.9003,12.2208,0;-.4897,9.2973,0;-2.75,-.0039,0;7.0562,-.0574,0;.4463,5.847,0;-1.75,-.0025,0;6.0563,-.0448,0;-3.75,-.0053,0;8.0562,-.0699,0;-.4658,6.2569,0;2.9705,5.2589,0;2.2311,5.9346,0;1.3584,5.437,0;;5.0564,-.0322,0;3.5476,2.6077,0;-4.75,-.0067,0;9.0561,-.0825,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-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;-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;-4.2486,-1.006,0;-5.2486,-1.0074,0;-4.7479,-1.5067,0;-5.7493,-.5081,0;-6.25,-.0089,0;-5.7507,.4919,0;8.5435,-1.0761,0;9.5435,-1.0887,0;9.0372,-1.5824,0;10.0497,-.595,0;10.0623,.4049,0;10.556,-.1014,0;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;-2.7493,-.5039,0;-2.7507,.4961,0;7.05,-.5573,0;7.0625,.4426,0;.6513,6.303,0;.2414,5.3909,0;-1.7507,.4975,0;-1.7493,-.5025,0;6.05,-.5447,0;6.0626,.4552,0;-3.7493,-.5053,0;-3.7507,.4947,0;8.0499,-.5699,0;8.0625,.43,0;-.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;-4.7507,.4933,0;9.0624,.4175,0;

Duplicates CHEMBL5195378_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p7_t0.sdf

Formula	C₄₁H₅₈N₈O₁₄S
MW	919.01
InChIKey	ZOKUHTSFAUVBCD-FBMYKLLTNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	128
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	22
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.29
logP	-6.2313
PSA	324.36
MR	237.556
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.81316
PM7_Total_Energy_ev	-11605.58107
PM7_Electronic_Energy_ev	-151389.8632
PM7_Dipole_Debye	31.46527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.637
PM7_LUMO_Energy_ev	-6.346
PM7_COSMO_Area_square_ang	761.18
PM7_COSMO_Volue_cubic_ang	1066.07
PM7_Electron_Affinity_ev	6.346
PM7_Ionization_Energy_ev	12.637
PM7_Energy_Gap_ev	6.291
PM7_Global_Hardness_ev	3.1455
PM7_Global_Softness_ev	0.3179144810046098
PM7_Chemical_Potential_ev	-9.4915
PM7_Electronigativity_ev	9.4915
PM7_Back_Donation_Energy_ev	-0.786375
PM7_Electrophilicity_ev	14.32023084565252
OPENEYE_Name	3-[2-[[1-[2-[(2~{S},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]sulfanylethyl]triazol-4-yl]methylamino]-13-[3-(dimethylammonio)propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl-dimethyl-ammonium
SMILES	c1cc2c3c4c1C(=O)N(C(=O)c4cc(c3C(=O)N(C2=O)CCC[NH+](C)C)NCc5cn(nn5)CCSC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)CCC[NH+](C)C
Canonical_SMILES	OC[C@H]1O[C@@H](SCCn2nnc(c2)CNc2cc3c(=O)n(CCC[NH+](C)C)c(=O)c4c3c3c2c(=O)n(CCC[NH+](C)C)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/C41H56N8O14S/c1-45(2)9-5-11-48-36(57)21-7-8-22-28-27(21)23(38(48)59)15-24(29(28)39(60)49(37(22)58)12-6-10-46(3)4)42-16-20-17-47(44-43-20)13-14-64-41-34(56)32(54)35(26(19-51)62-41)63-40-33(55)31(53)30(52)25(18-50)61-40/h7-8,15,17,25-26,30-35,40-42,50-56H,5-6,9-14,16,18-19H2,1-4H3/p+2/fC41H58N8O14S/h45-46H/q+2
InChI_3D	1S/C41H56N8O14S/c1-45(2)9-5-11-48-36(57)21-7-8-22-28-27(21)23(38(48)59)15-24(29(28)39(60)49(37(22)58)12-6-10-46(3)4)42-16-20-17-47(44-43-20)13-14-64-41-34(56)32(54)35(26(19-51)62-41)63-40-33(55)31(53)30(52)25(18-50)61-40/h7-8,15,17,25-26,30-35,40-42,50-56H,5-6,9-14,16,18-19H2,1-4H3/p+2/t25-,26-,30-,31+,32-,33-,34-,35-,40-,41+/m1/s1
AuxInfo	1/1/N:27,28,29,30,34,35,1,2,39,40,37,38,36,41,3,31,4,32,33,12,7,8,9,11,23,24,5,6,10,19,17,18,21,22,20,13,14,15,16,25,26,47,42,43,48,49,44,45,46,61,62,58,56,57,59,60,50,51,52,53,54,55,63,64/E:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;s1d5;s2d6;d3s5;s6;s3d10;d4;s7;s8;s9;s10;;;s17;s18;s17;s18;s19;s20;s21;s22;;;;;s12;s23;s24;;;;s34;s35;s34;s35;s36;s12;d42;s4s36s43;s13s15s37;s14s16s38;s11s31;s27s28s39;s29s30s40;d13;d14;d15;d16;s23s25;s24s26;s17;s18;s19;s21;s22;s32;s33;s20s25;s26s41;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s47;s56;s57;s58;s59;s60;s61;s62;s48;s49;/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;-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;-4.7486,-1.0067,0;-5.75,-.0081,0;9.0435,-1.0824,0;10.056,-.0951,0;3.053,3.4769,0;-3.9003,12.2208,0;-.4897,9.2973,0;-2.75,-.0039,0;7.0562,-.0574,0;.4463,5.847,0;-1.75,-.0025,0;6.0563,-.0448,0;-3.75,-.0053,0;8.0562,-.0699,0;-.4658,6.2569,0;2.9705,5.2589,0;2.2311,5.9346,0;1.3584,5.437,0;;5.0564,-.0322,0;3.5476,2.6077,0;-4.75,-.0067,0;9.0561,-.0825,0;.0109,-1.7386,0;5.0264,-1.7796,0;.0095,1.7434,0;5.0676,1.7182,0;-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;-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;-4.2486,-1.006,0;-5.2486,-1.0074,0;-4.7479,-1.5067,0;-5.7493,-.5081,0;-6.25,-.0089,0;-5.7507,.4919,0;8.5435,-1.0761,0;9.5435,-1.0887,0;9.0372,-1.5824,0;10.0497,-.595,0;10.0623,.4049,0;10.556,-.1014,0;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;-2.7493,-.5039,0;-2.7507,.4961,0;7.05,-.5573,0;7.0625,.4426,0;.6513,6.303,0;.2414,5.3909,0;-1.7507,.4975,0;-1.7493,-.5025,0;6.05,-.5447,0;6.0626,.4552,0;-3.7493,-.5053,0;-3.7507,.4947,0;8.0499,-.5699,0;8.0625,.43,0;-.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;-4.7507,.4933,0;9.0624,.4175,0;
Duplicates	CHEMBL5195378_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p7_t0.sdf