CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191068_t1 (2533346)

Formula C₅₂H₆₂N₁₁O₉S₃

MW 1081.31

InChIKey VLLSANMEIOOOBL-UMOQWQKLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 139

Number_Heavy_Atoms 75

Number_Rings 8

Number_Bonds 146

Rotat_Bonds 25

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 20

HB_Donor 4

HB_Acceptor 13

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 20

Lipinski_Violations 2

XLogP3 0

XLogP 1.62

logP 8.57908

PSA 318.48

MR 301.363

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.29317

PM7_Total_Energy_ev -12459.00114

PM7_Electronic_Energy_ev -163815.48493

PM7_Dipole_Debye 17.51151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.847

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 948.23

PM7_COSMO_Volue_cubic_ang 1299.76

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 6.847

PM7_Energy_Gap_ev 6.024

PM7_Global_Hardness_ev 3.012

PM7_Global_Softness_ev 0.33200531208499334

PM7_Chemical_Potential_ev -3.835

PM7_Electronigativity_ev 3.835

PM7_Back_Donation_Energy_ev -0.753

PM7_Electrophilicity_ev 2.441438413014608

OPENEYE_Name (2~{Z})-2-[(2~{E},4~{E})-5-[1-[6-[3-[1-[2-[2-[[(3~{R})-1-cyanopyrrolidine-3-carbonyl]amino]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-5-yl]-2-oxo-ethyl]triazol-4-yl]propylamino]-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate

SMILES C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)Cn4cc(nn4)CCCNC(=O)CCCCC[N+]5=C(C(c6c5ccc(c6)S(=O)(=O)[O-])(C)C)C=CC=CC=C7C(c8cc(ccc8N7CC)S(=O)(=O)[O-])(C)C

Canonical_SMILES CCN1c2ccc(cc2C(/C/1=C/C=C/C=C/C1=[N](CCCCCC(=O)NCCCc2nnn(c2)CC(=O)N2CCc3c(C2)sc(n3)NC(=O)[C@@H]2CCN(C2)C#N)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O

InChI 1/C52H63N11O9S3/c1-6-62-42-20-18-37(74(67,68)69)28-39(42)51(2,3)45(62)15-9-7-10-16-46-52(4,5)40-29-38(75(70,71)72)19-21-43(40)63(46)25-12-8-11-17-47(64)54-24-13-14-36-31-61(58-57-36)33-48(65)60-27-23-41-44(32-60)73-50(55-41)56-49(66)35-22-26-59(30-35)34-53/h7,9-10,15-16,18-21,28-29,31,35H,6,8,11-14,17,22-27,30,32-33H2,1-5H3,(H3-,54,55,56,64,66,67,68,69,70,71,72)/p-1/fC52H62N11O9S3/h54,56H/q-1

InChI_3D 1S/C52H64N11O9S3/c1-6-62-42-20-18-37(74(67,68)69)28-39(42)51(2,3)45(62)15-9-7-10-16-46-52(4,5)40-29-38(75(70,71)72)19-21-43(40)63(46)25-12-8-11-17-47(64)54-24-13-14-36-31-61(58-57-36)33-48(65)60-27-23-41-44(32-60)73-50(55-41)56-49(66)35-22-26-59(30-35)34-53/h7,9-10,15-16,18-21,28-29,31,35H,6,8,11-14,17,22-27,30,32-33H2,1-5H3,(H,54,64)(H,55,56,66)(H,67,68,69)(H,70,71,72)/b9-7+,16-10+,45-15-/t35-/m1/s1

AuxInfo 1/2/N:42,40,41,38,39,51,25,48,24,23,47,49,46,43,22,21,45,5,4,3,2,31,29,52,50,33,32,7,6,34,8,30,44,1,35,17,13,14,10,9,15,12,11,16,20,19,28,27,26,18,37,36,53,63,54,62,55,56,58,60,57,61,59,67,66,65,64,68,69,70,71,72,73,74,75/E:(2,3)(4,5)(67,68,69)(70,71,72)/F:m/E:m/CRV:63+1,72-1,74.6,75.6/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNNO-OOOOOOOO-SSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;s6;s7;s2d9;s3d10;s5d7;s4d6;;d15;d8;;;;s19;w20;w21;s22;s23w24;;;;s15;s16;;s29;s31;;s26s31s34;s9s19;s10s20;s36;s36;s37;s37;;s17;s27;s28;s43;s45;s47;s48;s49;s42;s46;t1;s15d18;s17;d55;s8s44s56;s1s33s34;s11d19s50;s27s30s32;s12s20s51;s18s26;s28s52;;d26;d27;d28;;;;;;s16s18;s13s64d68d69;s14d70d71s72;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s62;s63;/rC:-2.832,10.3532,0;.868,1.5138,0;8.8683,5.7003,0;0,1.0058,0;9.7421,6.1982,0;.868,-.4978,0;10.6105,4.6947,0;4.528,12.3804,0;1.736,-.0012,0;9.7465,4.1912,0;1.736,1.0058,0;8.8743,4.6946,0;10.6133,5.6954,0;;1.5478,15.7194,0;1.8589,14.7617,0;5.1147,11.5706,0;.2293,14.7618,0;3.2858,.5023,0;8.5356,3.1007,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;-.9297,13.4747,0;4.4887,15.0928,0;4.5478,7.0233,0;2.2199,16.4599,0;2.8414,14.5467,0;-3.5902,12.8309,0;3.1992,16.2546,0;-3.7972,11.8526,0;-2.186,12.0193,0;-2.5941,12.9339,0;2.6938,-.3125,0;9.5373,3.2061,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.5374,2.2061,0;11.2777,3.0235,0;7.3557,5.2066,0;4.8057,10.6196,0;4.8004,14.1427,0;4.2388,6.0722,0;4.4967,9.6685,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;7.1479,4.2284,0;4.1877,8.7175,0;-2.7307,9.3583,0;.5407,15.7196,0;6.0668,11.8814,0;6.0679,12.883,0;5.1122,13.1925,0;-2.9334,11.348,0;2.6938,1.3169,0;3.51,15.298,0;8.1261,4.0206,0;-.7217,14.4528,0;3.8787,7.7664,0;12.3466,6.6931,0;-.1866,12.8055,0;5.1557,15.8379,0;5.526,7.2312,0;11.9788,5.3275,0;10.9811,7.0609,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;1.044,14.1699,0;11.4799,6.1942,0;-.8653,-.5013,0;.868,2.0138,0;8.4352,5.9503,0;-.4337,1.2545,0;9.7436,6.6982,0;.8677,-.9978,0;11.0436,4.445,0;4.028,12.3795,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;1.7964,16.7256,0;2.407,16.9235,0;3.2659,14.2825,0;2.6531,14.0835,0;-3.5899,13.3309,0;-4.0875,12.8831,0;3.2158,16.7543,0;3.6943,16.3246,0;-4.2726,12.0076,0;-4.002,11.3965,0;-1.8923,11.6146,0;-1.753,12.2693,0;-2.6976,13.4231,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;9.0374,2.206,0;10.0374,2.2062,0;9.5375,1.7061,0;11.2255,2.5262,0;11.3299,3.5207,0;11.775,2.9713,0;6.8666,5.3105,0;7.8448,5.1027,0;7.4596,5.6957,0;5.2812,10.4651,0;4.3302,10.7741,0;5.2755,14.2985,0;4.3253,13.9868,0;4.7144,5.9177,0;3.7633,6.2267,0;4.9722,9.514,0;4.0212,9.823,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;7.044,3.7393,0;6.6588,4.3323,0;4.6632,8.563,0;3.7122,8.872,0;-1.0933,14.7874,0;3.3896,7.6624,0;

Duplicates CHEMBL5191068_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191068_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191068_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191068_t1.sdf

Formula	C₅₂H₆₂N₁₁O₉S₃
MW	1081.31
InChIKey	VLLSANMEIOOOBL-UMOQWQKLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	139
Number_Heavy_Atoms	75
Number_Rings	8
Number_Bonds	146
Rotat_Bonds	25
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	20
HB_Donor	4
HB_Acceptor	13
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	20
Lipinski_Violations	2
XLogP3	0
XLogP	1.62
logP	8.57908
PSA	318.48
MR	301.363
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.29317
PM7_Total_Energy_ev	-12459.00114
PM7_Electronic_Energy_ev	-163815.48493
PM7_Dipole_Debye	17.51151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.847
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	948.23
PM7_COSMO_Volue_cubic_ang	1299.76
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	6.847
PM7_Energy_Gap_ev	6.024
PM7_Global_Hardness_ev	3.012
PM7_Global_Softness_ev	0.33200531208499334
PM7_Chemical_Potential_ev	-3.835
PM7_Electronigativity_ev	3.835
PM7_Back_Donation_Energy_ev	-0.753
PM7_Electrophilicity_ev	2.441438413014608
OPENEYE_Name	(2~{Z})-2-[(2~{E},4~{E})-5-[1-[6-[3-[1-[2-[2-[[(3~{R})-1-cyanopyrrolidine-3-carbonyl]amino]-6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-5-yl]-2-oxo-ethyl]triazol-4-yl]propylamino]-6-oxo-hexyl]-3,3-dimethyl-5-sulfonato-indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethyl-indoline-5-sulfonate
SMILES	C(#N)N1CCC(C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)Cn4cc(nn4)CCCNC(=O)CCCCC[N+]5=C(C(c6c5ccc(c6)S(=O)(=O)[O-])(C)C)C=CC=CC=C7C(c8cc(ccc8N7CC)S(=O)(=O)[O-])(C)C
Canonical_SMILES	CCN1c2ccc(cc2C(/C/1=C/C=C/C=C/C1=[N](CCCCCC(=O)NCCCc2nnn(c2)CC(=O)N2CCc3c(C2)sc(n3)NC(=O)[C@@H]2CCN(C2)C#N)c2c(C1(C)C)cc(cc2)S(=O)(=O)O)(C)C)S(=O)(=O)O
InChI	1/C52H63N11O9S3/c1-6-62-42-20-18-37(74(67,68)69)28-39(42)51(2,3)45(62)15-9-7-10-16-46-52(4,5)40-29-38(75(70,71)72)19-21-43(40)63(46)25-12-8-11-17-47(64)54-24-13-14-36-31-61(58-57-36)33-48(65)60-27-23-41-44(32-60)73-50(55-41)56-49(66)35-22-26-59(30-35)34-53/h7,9-10,15-16,18-21,28-29,31,35H,6,8,11-14,17,22-27,30,32-33H2,1-5H3,(H3-,54,55,56,64,66,67,68,69,70,71,72)/p-1/fC52H62N11O9S3/h54,56H/q-1
InChI_3D	1S/C52H64N11O9S3/c1-6-62-42-20-18-37(74(67,68)69)28-39(42)51(2,3)45(62)15-9-7-10-16-46-52(4,5)40-29-38(75(70,71)72)19-21-43(40)63(46)25-12-8-11-17-47(64)54-24-13-14-36-31-61(58-57-36)33-48(65)60-27-23-41-44(32-60)73-50(55-41)56-49(66)35-22-26-59(30-35)34-53/h7,9-10,15-16,18-21,28-29,31,35H,6,8,11-14,17,22-27,30,32-33H2,1-5H3,(H,54,64)(H,55,56,66)(H,67,68,69)(H,70,71,72)/b9-7+,16-10+,45-15-/t35-/m1/s1
AuxInfo	1/2/N:42,40,41,38,39,51,25,48,24,23,47,49,46,43,22,21,45,5,4,3,2,31,29,52,50,33,32,7,6,34,8,30,44,1,35,17,13,14,10,9,15,12,11,16,20,19,28,27,26,18,37,36,53,63,54,62,55,56,58,60,57,61,59,67,66,65,64,68,69,70,71,72,73,74,75/E:(2,3)(4,5)(67,68,69)(70,71,72)/F:m/E:m/CRV:63+1,72-1,74.6,75.6/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNNO-OOOOOOOO-SSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;;s6;s7;s2d9;s3d10;s5d7;s4d6;;d15;d8;;;;s19;w20;w21;s22;s23w24;;;;s15;s16;;s29;s31;;s26s31s34;s9s19;s10s20;s36;s36;s37;s37;;s17;s27;s28;s43;s45;s47;s48;s49;s42;s46;t1;s15d18;s17;d55;s8s44s56;s1s33s34;s11d19s50;s27s30s32;s12s20s51;s18s26;s28s52;;d26;d27;d28;;;;;;s16s18;s13s64d68d69;s14d70d71s72;s2;s3;s4;s5;s6;s7;s8;s21;s22;s23;s24;s25;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s62;s63;/rC:-2.832,10.3532,0;.868,1.5138,0;8.8683,5.7003,0;0,1.0058,0;9.7421,6.1982,0;.868,-.4978,0;10.6105,4.6947,0;4.528,12.3804,0;1.736,-.0012,0;9.7465,4.1912,0;1.736,1.0058,0;8.8743,4.6946,0;10.6133,5.6954,0;;1.5478,15.7194,0;1.8589,14.7617,0;5.1147,11.5706,0;.2293,14.7618,0;3.2858,.5023,0;8.5356,3.1007,0;5.0358,.5024,0;8.0357,2.2346,0;5.5357,1.3685,0;7.0357,2.2346,0;6.5357,1.3685,0;-.9297,13.4747,0;4.4887,15.0928,0;4.5478,7.0233,0;2.2199,16.4599,0;2.8414,14.5467,0;-3.5902,12.8309,0;3.1992,16.2546,0;-3.7972,11.8526,0;-2.186,12.0193,0;-2.5941,12.9339,0;2.6938,-.3125,0;9.5373,3.2061,0;3.5598,-.8125,0;1.9819,-1.9112,0;9.5374,2.2061,0;11.2777,3.0235,0;7.3557,5.2066,0;4.8057,10.6196,0;4.8004,14.1427,0;4.2388,6.0722,0;4.4967,9.6685,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;7.1479,4.2284,0;4.1877,8.7175,0;-2.7307,9.3583,0;.5407,15.7196,0;6.0668,11.8814,0;6.0679,12.883,0;5.1122,13.1925,0;-2.9334,11.348,0;2.6938,1.3169,0;3.51,15.298,0;8.1261,4.0206,0;-.7217,14.4528,0;3.8787,7.7664,0;12.3466,6.6931,0;-.1866,12.8055,0;5.1557,15.8379,0;5.526,7.2312,0;11.9788,5.3275,0;10.9811,7.0609,0;-.3641,-1.3666,0;-1.3666,.3641,0;-1.7306,-1.0025,0;1.044,14.1699,0;11.4799,6.1942,0;-.8653,-.5013,0;.868,2.0138,0;8.4352,5.9503,0;-.4337,1.2545,0;9.7436,6.6982,0;.8677,-.9978,0;11.0436,4.445,0;4.028,12.3795,0;5.2858,.0694,0;8.2857,1.8016,0;5.2857,1.8015,0;6.7857,2.6676,0;6.7858,.9355,0;1.7964,16.7256,0;2.407,16.9235,0;3.2659,14.2825,0;2.6531,14.0835,0;-3.5899,13.3309,0;-4.0875,12.8831,0;3.2158,16.7543,0;3.6943,16.3246,0;-4.2726,12.0076,0;-4.002,11.3965,0;-1.8923,11.6146,0;-1.753,12.2693,0;-2.6976,13.4231,0;3.8098,-.3795,0;3.9928,-1.0625,0;3.3098,-1.2455,0;2.4387,-2.1146,0;1.7785,-2.3679,0;1.5252,-1.7078,0;9.0374,2.206,0;10.0374,2.2062,0;9.5375,1.7061,0;11.2255,2.5262,0;11.3299,3.5207,0;11.775,2.9713,0;6.8666,5.3105,0;7.8448,5.1027,0;7.4596,5.6957,0;5.2812,10.4651,0;4.3302,10.7741,0;5.2755,14.2985,0;4.3253,13.9868,0;4.7144,5.9177,0;3.7633,6.2267,0;4.9722,9.514,0;4.0212,9.823,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;7.044,3.7393,0;6.6588,4.3323,0;4.6632,8.563,0;3.7122,8.872,0;-1.0933,14.7874,0;3.3896,7.6624,0;
Duplicates	CHEMBL5191068_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191068_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191068_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191068_t1.sdf