CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12660_p0 (10436)

Formula C₄₇H₄₈N₈O₆S₂

MW 885.07

InChIKey ATOLIHZIXHZSBA-LECDDFFLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 63

Number_Rings 9

Number_Bonds 119

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 8.21

logP 10.0257

PSA 231.12

MR 252.691

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.13616

PM7_Total_Energy_ev -10035.48952

PM7_Electronic_Energy_ev -118177.14766

PM7_Dipole_Debye 5.40348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 824.15

PM7_COSMO_Volue_cubic_ang 1052.29

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -4.4415

PM7_Electronigativity_ev 4.4415

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 2.717581243972999

OPENEYE_Name methyl ~{N}-[(1~{R})-2-[(2~{S})-2-[5-[4-[6-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-3~{H}-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1~{H}-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate

SMILES c1ccc(cc1)C(C(=O)N2CCCC2c3ncc([nH]3)c4ccc(cc4)c5csc6c5scc6c7ccc8c(c7)[nH]c(n8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

Canonical_SMILES COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)cc(cc2)c1csc2c1scc2c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC(=O)OC)C(C)C

InChI 1/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/f/h50-53H

InChI_3D 1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1

AuxInfo 1/1/N:41,42,44,43,1,2,3,33,34,9,10,35,36,4,5,6,7,8,11,37,38,12,13,14,15,47,16,17,21,18,19,20,22,23,26,39,40,46,45,24,25,27,28,30,29,32,31,48,49,50,51,55,54,52,53,57,56,59,58,61,60,63,62/E:(1,2)(6,7)(10,11)(14,15)(16,17)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;d3;d8;;;;;s4d5;s6d7;s8d12;d14s16;d15s18;d9s10;s11;s12d22;s19;s20d24;d13s17;;;;;;;;;s33;s34;s33;s34;s27s35;s28s36;;;;;s21s29;s30;s41s42s46;s13d27;s22d28;s23s28;s26s27;s29s37s39;s30s38s40;s31s45;s32s46;d29;d30;d31;d32;s31s43;s32s44;s15s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s46;s47;s50;s51;s54;s55;/rC:-12.321,10.4641,0;-12.8228,9.5991,0;-11.321,10.4678,0;-4.2359,2.9219,0;-5.0998,1.4172,0;-5.1076,3.4224,0;-5.9715,1.9178,0;;-12.3195,8.729,0;-10.8177,9.5977,0;.868,-.4979,0;.868,1.5137,0;-7.7584,3.0091,0;-3.2615,.424,0;-.9749,2.4976,0;-4.2364,1.9218,0;-5.9798,2.9229,0;0,1.0058,0;-3.3692,1.4239,0;-.8675,1.5033,0;-11.3144,8.7239,0;1.736,-.0013,0;1.736,1.0058,0;-2.4513,1.8351,0;-1.78,1.0938,0;-6.8471,3.4208,0;-7.9341,4.6214,0;3.2858,.5022,0;-9.9374,6.3435,0;6.4285,-.6174,0;-11.3028,5.7083,0;8.1331,-2.2985,0;-7.3959,6.8488,0;5.8459,1.9074,0;-7.3936,5.8473,0;4.9317,1.4984,0;-8.3485,7.153,0;6.5144,1.1638,0;-8.3446,5.5332,0;5.0358,.5023,0;8.5195,.1751,0;9.4131,-.921,0;-13.0349,5.7069,0;8.8429,-3.8785,0;-10.4381,7.2091,0;7.4234,-.7186,0;8.4182,-.8198,0;-8.4305,3.7514,0;2.6938,-.3126,0;2.6938,1.3168,0;-6.951,4.4156,0;-8.9374,6.3443,0;6.0187,.2948,0;-11.3037,6.7083,0;7.3221,-1.7135,0;-10.4366,5.477,0;5.8434,-1.4283,0;-10.4364,5.2091,0;9.0453,-1.8888,0;-12.1684,5.2076,0;8.0319,-3.2934,0;-1.9537,2.7026,0;-2.2775,.2174,0;-12.5714,10.8969,0;-13.3228,9.5994,0;-11.072,10.9014,0;-3.8031,3.1723,0;-5.0978,.9172,0;-5.1073,3.9224,0;-6.4032,1.6654,0;-.4327,-.2506,0;-12.5704,8.2965,0;-10.3177,9.5996,0;.8677,-.9979,0;.868,2.0137,0;-7.8604,2.5196,0;-3.6323,.0885,0;-.6043,2.8332,0;-6.8985,6.7981,0;-7.294,7.3383,0;5.5955,2.3402,0;6.2504,2.2014,0;-7.2877,5.3586,0;-6.8965,5.9011,0;4.4427,1.3944,0;4.7767,1.9738,0;-8.1465,7.6104,0;-8.7817,7.4026,0;6.8485,1.5358,0;6.9198,.8712,0;-8.7768,5.2817,0;4.9839,.005,0;8.022,.2257,0;9.0169,.1244,0;8.5701,.6725,0;9.4637,-.4236,0;9.3625,-1.4185,0;9.9105,-.9716,0;-13.2845,5.2737,0;-12.7853,6.1401,0;-13.4681,5.9565,0;8.5503,-4.284,0;9.1354,-3.473,0;9.2483,-4.171,0;-10.0053,7.4594,0;7.474,-.2212,0;8.3676,-1.3172,0;2.8483,1.7923,0;-6.5798,4.7507,0;-11.7369,6.958,0;6.8661,-1.9183,0;

Duplicates DB12660_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12660_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12660_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12660_p0.sdf

Formula	C₄₇H₄₈N₈O₆S₂
MW	885.07
InChIKey	ATOLIHZIXHZSBA-LECDDFFLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	63
Number_Rings	9
Number_Bonds	119
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	8.21
logP	10.0257
PSA	231.12
MR	252.691
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.13616
PM7_Total_Energy_ev	-10035.48952
PM7_Electronic_Energy_ev	-118177.14766
PM7_Dipole_Debye	5.40348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	824.15
PM7_COSMO_Volue_cubic_ang	1052.29
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-4.4415
PM7_Electronigativity_ev	4.4415
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	2.717581243972999
OPENEYE_Name	methyl ~{N}-[(1~{R})-2-[(2~{S})-2-[5-[4-[6-[2-[(2~{S})-1-[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-3~{H}-benzimidazol-5-yl]thieno[3,2-b]thiophen-3-yl]phenyl]-1~{H}-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
SMILES	c1ccc(cc1)C(C(=O)N2CCCC2c3ncc([nH]3)c4ccc(cc4)c5csc6c5scc6c7ccc8c(c7)[nH]c(n8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)cc(cc2)c1csc2c1scc2c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC(=O)OC)C(C)C
InChI	1/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/f/h50-53H
InChI_3D	1S/C47H48N8O6S2/c1-26(2)38(52-46(58)60-3)44(56)55-21-9-13-37(55)43-49-33-19-18-30(22-34(33)50-43)32-25-63-40-31(24-62-41(32)40)27-14-16-28(17-15-27)35-23-48-42(51-35)36-12-8-20-54(36)45(57)39(53-47(59)61-4)29-10-6-5-7-11-29/h5-7,10-11,14-19,22-26,36-39H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t36-,37-,38-,39+/m0/s1
AuxInfo	1/1/N:41,42,44,43,1,2,3,33,34,9,10,35,36,4,5,6,7,8,11,37,38,12,13,14,15,47,16,17,21,18,19,20,22,23,26,39,40,46,45,24,25,27,28,30,29,32,31,48,49,50,51,55,54,52,53,57,56,59,58,61,60,63,62/E:(1,2)(6,7)(10,11)(14,15)(16,17)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;d3;d8;;;;;s4d5;s6d7;s8d12;d14s16;d15s18;d9s10;s11;s12d22;s19;s20d24;d13s17;;;;;;;;;s33;s34;s33;s34;s27s35;s28s36;;;;;s21s29;s30;s41s42s46;s13d27;s22d28;s23s28;s26s27;s29s37s39;s30s38s40;s31s45;s32s46;d29;d30;d31;d32;s31s43;s32s44;s15s24;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s46;s47;s50;s51;s54;s55;/rC:-12.321,10.4641,0;-12.8228,9.5991,0;-11.321,10.4678,0;-4.2359,2.9219,0;-5.0998,1.4172,0;-5.1076,3.4224,0;-5.9715,1.9178,0;;-12.3195,8.729,0;-10.8177,9.5977,0;.868,-.4979,0;.868,1.5137,0;-7.7584,3.0091,0;-3.2615,.424,0;-.9749,2.4976,0;-4.2364,1.9218,0;-5.9798,2.9229,0;0,1.0058,0;-3.3692,1.4239,0;-.8675,1.5033,0;-11.3144,8.7239,0;1.736,-.0013,0;1.736,1.0058,0;-2.4513,1.8351,0;-1.78,1.0938,0;-6.8471,3.4208,0;-7.9341,4.6214,0;3.2858,.5022,0;-9.9374,6.3435,0;6.4285,-.6174,0;-11.3028,5.7083,0;8.1331,-2.2985,0;-7.3959,6.8488,0;5.8459,1.9074,0;-7.3936,5.8473,0;4.9317,1.4984,0;-8.3485,7.153,0;6.5144,1.1638,0;-8.3446,5.5332,0;5.0358,.5023,0;8.5195,.1751,0;9.4131,-.921,0;-13.0349,5.7069,0;8.8429,-3.8785,0;-10.4381,7.2091,0;7.4234,-.7186,0;8.4182,-.8198,0;-8.4305,3.7514,0;2.6938,-.3126,0;2.6938,1.3168,0;-6.951,4.4156,0;-8.9374,6.3443,0;6.0187,.2948,0;-11.3037,6.7083,0;7.3221,-1.7135,0;-10.4366,5.477,0;5.8434,-1.4283,0;-10.4364,5.2091,0;9.0453,-1.8888,0;-12.1684,5.2076,0;8.0319,-3.2934,0;-1.9537,2.7026,0;-2.2775,.2174,0;-12.5714,10.8969,0;-13.3228,9.5994,0;-11.072,10.9014,0;-3.8031,3.1723,0;-5.0978,.9172,0;-5.1073,3.9224,0;-6.4032,1.6654,0;-.4327,-.2506,0;-12.5704,8.2965,0;-10.3177,9.5996,0;.8677,-.9979,0;.868,2.0137,0;-7.8604,2.5196,0;-3.6323,.0885,0;-.6043,2.8332,0;-6.8985,6.7981,0;-7.294,7.3383,0;5.5955,2.3402,0;6.2504,2.2014,0;-7.2877,5.3586,0;-6.8965,5.9011,0;4.4427,1.3944,0;4.7767,1.9738,0;-8.1465,7.6104,0;-8.7817,7.4026,0;6.8485,1.5358,0;6.9198,.8712,0;-8.7768,5.2817,0;4.9839,.005,0;8.022,.2257,0;9.0169,.1244,0;8.5701,.6725,0;9.4637,-.4236,0;9.3625,-1.4185,0;9.9105,-.9716,0;-13.2845,5.2737,0;-12.7853,6.1401,0;-13.4681,5.9565,0;8.5503,-4.284,0;9.1354,-3.473,0;9.2483,-4.171,0;-10.0053,7.4594,0;7.474,-.2212,0;8.3676,-1.3172,0;2.8483,1.7923,0;-6.5798,4.7507,0;-11.7369,6.958,0;6.8661,-1.9183,0;
Duplicates	DB12660_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12660_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12660_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12660_p0.sdf