CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107748_p0 (8289)

Formula C₄₈H₅₈N₈O₆S₂

MW 907.16

InChIKey IHQOLDBRNQEINO-HOYGJPRKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 6.07

logP 7.0446

PSA 249.26

MR 260.245

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.97006

PM7_Total_Energy_ev -10295.53327

PM7_Electronic_Energy_ev -158690.24727

PM7_Dipole_Debye 2.34896

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 654.67

PM7_COSMO_Volue_cubic_ang 1137.89

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 2.6601507897934384

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide

SMILES c1ccc(cc1)c2ccccc2C(=O)NC(C(=O)NCC)C3NC(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC(N4)C(C(=O)NCC)NC(=O)c5ccccc5c6ccccc6)(C)C

Canonical_SMILES CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)c1ccccc1c1ccccc1)NC(=O)c1ccccc1c1ccccc1

InChI 1/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/f/h49-54H

InChI_3D 1S/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1

AuxInfo 1/1/N:41,42,37,38,39,40,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,45,46,19,20,21,22,23,24,47,48,31,32,25,26,29,30,27,28,33,34,35,36,55,56,53,54,51,52,49,50,57,58,61,62,59,60,63,64/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15s19;d16s20;d17s21;d18s22;s23;s24;;;;;s27;s28;;;s31;s32;s35;s35;s36;s36;;;s41;s42;;s45;s29s33;s30s34;s31s33;s32s34;s25s47;s26s48;s27s45;s28s46;s29s43;s30s44;d25;d26;d27;d28;d29;d30;s33s35;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-1.9403,5.3038,0;5.7358,-11.0641,0;-1.4394,6.1693,0;-1.4463,4.4343,0;6.4795,-10.3955,0;4.7832,-10.7599,0;3.3235,6.155,0;5.4835,-5.7379,0;3.8252,5.2899,0;4.5335,-5.4253,0;-.4342,6.1654,0;-.4411,4.4304,0;6.2683,-9.4127,0;4.5721,-9.7772,0;2.3235,6.1589,0;5.6935,-6.7156,0;3.3217,4.4199,0;3.786,-6.0974,0;.0701,5.2959,0;5.3136,-9.0986,0;1.82,5.2889,0;4.946,-7.3876,0;2.3166,4.415,0;3.9884,-7.0819,0;1.8157,3.5495,0;3.2448,-7.7505,0;.1036,-.9946,0;-1.2045,-5.1526,0;2.6795,1.3165,0;2.2189,-8.853,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;5.2771,.8139,0;-.0475,-10.2181,0;4.4115,1.3148,0;.9308,-10.011,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.5503,-8.1093,0;1.0014,0,0;-.1209,-5.9407,0;2.3148,2.6829,0;2.294,-7.4408,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;1.9091,-9.8038,0;.8157,3.5505,0;3.4519,-8.7288,0;1.0168,-1.4022,0;-2.1177,-4.745,0;2.6785,.3165,0;3.1972,-8.6458,0;.5007,1.5426,0;-.2928,-7.5534,0;-2.4403,5.3058,0;5.8409,-11.553,0;-1.6883,6.603,0;-1.6986,4.0027,0;6.9551,-10.5497,0;4.4128,-11.0959,0;3.574,6.5878,0;5.8553,-5.4036,0;4.3252,5.2902,0;4.4307,-4.936,0;-.1838,6.5981,0;-.1941,3.9956,0;6.6402,-9.0785,0;4.0957,-9.6251,0;2.0746,6.5926,0;6.1691,-6.8698,0;3.5726,3.9874,0;3.3111,-5.9411,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;.0561,-10.7073,0;-.1511,-9.729,0;-.5366,-10.3217,0;4.1611,.882,0;4.662,1.7476,0;.8272,-9.5218,0;1.0344,-10.5001,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.1785,-8.4436,0;1.2948,-.4048,0;.0827,-5.4841,0;2.8148,2.6824,0;2.1904,-6.9516,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;2.2434,-10.1756,0;

Duplicates CHEMBL107748_p0;CHEMBL323318_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107748_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107748_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107748_p0.sdf

Formula	C₄₈H₅₈N₈O₆S₂
MW	907.16
InChIKey	IHQOLDBRNQEINO-HOYGJPRKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	6.07
logP	7.0446
PSA	249.26
MR	260.245
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.97006
PM7_Total_Energy_ev	-10295.53327
PM7_Electronic_Energy_ev	-158690.24727
PM7_Dipole_Debye	2.34896
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	654.67
PM7_COSMO_Volue_cubic_ang	1137.89
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	2.6601507897934384
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)NC(C(=O)NCC)C3NC(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC(N4)C(C(=O)NCC)NC(=O)c5ccccc5c6ccccc6)(C)C
Canonical_SMILES	CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)c1ccccc1c1ccccc1)NC(=O)c1ccccc1c1ccccc1
InChI	1/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/f/h49-54H
InChI_3D	1S/C48H58N8O6S2/c1-7-49-41(59)35(53-39(57)33-25-17-15-23-31(33)29-19-11-9-12-20-29)45-55-37(47(3,4)63-45)43(61)51-27-28-52-44(62)38-48(5,6)64-46(56-38)36(42(60)50-8-2)54-40(58)34-26-18-16-24-32(34)30-21-13-10-14-22-30/h9-26,35-38,45-46,55-56H,7-8,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t35-,36-,37+,38+,45-,46-/m1/s1
AuxInfo	1/1/N:41,42,37,38,39,40,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,45,46,19,20,21,22,23,24,47,48,31,32,25,26,29,30,27,28,33,34,35,36,55,56,53,54,51,52,49,50,57,58,61,62,59,60,63,64/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15s19;d16s20;d17s21;d18s22;s23;s24;;;;;s27;s28;;;s31;s32;s35;s35;s36;s36;;;s41;s42;;s45;s29s33;s30s34;s31s33;s32s34;s25s47;s26s48;s27s45;s28s46;s29s43;s30s44;d25;d26;d27;d28;d29;d30;s33s35;s34s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:-1.9403,5.3038,0;5.7358,-11.0641,0;-1.4394,6.1693,0;-1.4463,4.4343,0;6.4795,-10.3955,0;4.7832,-10.7599,0;3.3235,6.155,0;5.4835,-5.7379,0;3.8252,5.2899,0;4.5335,-5.4253,0;-.4342,6.1654,0;-.4411,4.4304,0;6.2683,-9.4127,0;4.5721,-9.7772,0;2.3235,6.1589,0;5.6935,-6.7156,0;3.3217,4.4199,0;3.786,-6.0974,0;.0701,5.2959,0;5.3136,-9.0986,0;1.82,5.2889,0;4.946,-7.3876,0;2.3166,4.415,0;3.9884,-7.0819,0;1.8157,3.5495,0;3.2448,-7.7505,0;.1036,-.9946,0;-1.2045,-5.1526,0;2.6795,1.3165,0;2.2189,-8.853,0;;-1.1008,-6.1472,0;1.3131,.9519,0;.3803,-6.8079,0;-.3065,.9519,0;-1.2045,-7.1419,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.9158,-6.7761,0;-1.5165,-8.0919,0;5.2771,.8139,0;-.0475,-10.2181,0;4.4115,1.3148,0;.9308,-10.011,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.5503,-8.1093,0;1.0014,0,0;-.1209,-5.9407,0;2.3148,2.6829,0;2.294,-7.4408,0;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;1.9091,-9.8038,0;.8157,3.5505,0;3.4519,-8.7288,0;1.0168,-1.4022,0;-2.1177,-4.745,0;2.6785,.3165,0;3.1972,-8.6458,0;.5007,1.5426,0;-.2928,-7.5534,0;-2.4403,5.3058,0;5.8409,-11.553,0;-1.6883,6.603,0;-1.6986,4.0027,0;6.9551,-10.5497,0;4.4128,-11.0959,0;3.574,6.5878,0;5.8553,-5.4036,0;4.3252,5.2902,0;4.4307,-4.936,0;-.1838,6.5981,0;-.1941,3.9956,0;6.6402,-9.0785,0;4.0957,-9.6251,0;2.0746,6.5926,0;6.1691,-6.8698,0;3.5726,3.9874,0;3.3111,-5.9411,0;-.4893,-.1031,0;-1.6008,-6.1472,0;1.7695,.7478,0;.7849,-6.5141,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;-2.8113,-6.2871,0;-3.0203,-7.265,0;-3.4048,-6.6715,0;-1.9915,-7.9359,0;-1.0415,-8.2479,0;-1.6725,-8.567,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;.0561,-10.7073,0;-.1511,-9.729,0;-.5366,-10.3217,0;4.1611,.882,0;4.662,1.7476,0;.8272,-9.5218,0;1.0344,-10.5001,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;1.1785,-8.4436,0;1.2948,-.4048,0;.0827,-5.4841,0;2.8148,2.6824,0;2.1904,-6.9516,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;2.2434,-10.1756,0;
Duplicates	CHEMBL107748_p0;CHEMBL323318_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107748_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107748_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107748_p0.sdf