CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195378_p0_t0 (2538084)

Formula C₄₁H₅₆N₈O₁₄S

MW 917

InChIKey ZOKUHTSFAUVBCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 22

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -2.29

logP -3.3971

PSA 321.96

MR 235.04

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.79627

PM7_Total_Energy_ev -11591.22794

PM7_Electronic_Energy_ev -145994.21547

PM7_Dipole_Debye 8.26366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -2.284

PM7_COSMO_Area_square_ang 784.75

PM7_COSMO_Volue_cubic_ang 1058.05

PM7_Electron_Affinity_ev 2.284

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 6.288

PM7_Global_Hardness_ev 3.144

PM7_Global_Softness_ev 0.31806615776081426

PM7_Chemical_Potential_ev -5.428

PM7_Electronigativity_ev 5.428

PM7_Back_Donation_Energy_ev -0.786

PM7_Electrophilicity_ev 4.685620865139949

OPENEYE_Name 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]-6,13-bis[3-(dimethylamino)propyl]-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)CCCN(C)C)NCc5cn(nn5)CCSC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)CCCN(C)C

Canonical_SMILES OC[C@H]1O[C@@H](SCCn2nnc(c2)CNc2cc3c(=O)n(CCCN(C)C)c(=O)c4c3c3c2c(=O)n(CCCN(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

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/t25-,26-,30-,31+,32-,33-,34-,35-,40-,41+/m1/s1

AuxInfo 1/0/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)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.4988,-.8724,0;-4.5012,.8596,0;9.5669,.7772,0;9.5452,-.9547,0;3.053,3.4769,0;-3.9003,12.2208,0;-.4897,9.2973,0;-2,-.0028,0;7.0562,-.0574,0;.4463,5.847,0;-1,-.0014,0;6.0563,-.0448,0;-3,-.0043,0;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,-.0057,0;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;-4.0654,-1.1218,0;-4.9321,-.623,0;-4.7482,-1.3058,0;-4.9339,.609,0;-4.0686,1.1103,0;-4.7518,1.2923,0;9.1371,1.0326,0;9.9968,.5217,0;9.8224,1.207,0;9.9813,-.7102,0;9.109,-1.1993,0;9.7897,-1.3909,0;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;-1.9993,-.5028,0;-2.0007,.4972,0;7.0625,.4426,0;7.05,-.5573,0;.6513,6.303,0;.2414,5.3909,0;-.9993,-.5014,0;-1.0007,.4986,0;6.05,-.5447,0;6.0626,.4552,0;-2.9993,-.5043,0;-3.0007,.4957,0;8.0625,.43,0;8.0499,-.5699,0;-.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;

Duplicates CHEMBL5195378_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p0_t0.sdf

Formula	C₄₁H₅₆N₈O₁₄S
MW	917
InChIKey	ZOKUHTSFAUVBCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	22
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-2.29
logP	-3.3971
PSA	321.96
MR	235.04
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.79627
PM7_Total_Energy_ev	-11591.22794
PM7_Electronic_Energy_ev	-145994.21547
PM7_Dipole_Debye	8.26366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-2.284
PM7_COSMO_Area_square_ang	784.75
PM7_COSMO_Volue_cubic_ang	1058.05
PM7_Electron_Affinity_ev	2.284
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	6.288
PM7_Global_Hardness_ev	3.144
PM7_Global_Softness_ev	0.31806615776081426
PM7_Chemical_Potential_ev	-5.428
PM7_Electronigativity_ev	5.428
PM7_Back_Donation_Energy_ev	-0.786
PM7_Electrophilicity_ev	4.685620865139949
OPENEYE_Name	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]-6,13-bis[3-(dimethylamino)propyl]-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)CCCN(C)C)NCc5cn(nn5)CCSC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)CCCN(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](SCCn2nnc(c2)CNc2cc3c(=O)n(CCCN(C)C)c(=O)c4c3c3c2c(=O)n(CCCN(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
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/t25-,26-,30-,31+,32-,33-,34-,35-,40-,41+/m1/s1
AuxInfo	1/0/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)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.4988,-.8724,0;-4.5012,.8596,0;9.5669,.7772,0;9.5452,-.9547,0;3.053,3.4769,0;-3.9003,12.2208,0;-.4897,9.2973,0;-2,-.0028,0;7.0562,-.0574,0;.4463,5.847,0;-1,-.0014,0;6.0563,-.0448,0;-3,-.0043,0;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,-.0057,0;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;-4.0654,-1.1218,0;-4.9321,-.623,0;-4.7482,-1.3058,0;-4.9339,.609,0;-4.0686,1.1103,0;-4.7518,1.2923,0;9.1371,1.0326,0;9.9968,.5217,0;9.8224,1.207,0;9.9813,-.7102,0;9.109,-1.1993,0;9.7897,-1.3909,0;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;-1.9993,-.5028,0;-2.0007,.4972,0;7.0625,.4426,0;7.05,-.5573,0;.6513,6.303,0;.2414,5.3909,0;-.9993,-.5014,0;-1.0007,.4986,0;6.05,-.5447,0;6.0626,.4552,0;-2.9993,-.5043,0;-3.0007,.4957,0;8.0625,.43,0;8.0499,-.5699,0;-.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;
Duplicates	CHEMBL5195378_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195378_p0_t0.sdf