CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106748_p0 (7154)

Formula C₄₄H₆₂N₈O₆S₂

MW 863.14

InChIKey MOCWEQREIHGFDD-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.98

logP 4.4152

PSA 231.68

MR 251.176

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.79505

PM7_Total_Energy_ev -9859.19366

PM7_Electronic_Energy_ev -141945.64047

PM7_Dipole_Debye 6.94575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 686.77

PM7_COSMO_Volue_cubic_ang 1026.91

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 2.3751524940617577

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)N2CCCCC2)C3NC(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC(N4)C(C(=O)N5CCCCC5)NC(=O)Cc6ccccc6)(C)C

Canonical_SMILES O=C([C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)N1CCCCC1)NC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)N1CCCCC1)NC(=O)Cc1ccccc1

InChI 1/C44H62N8O6S2/c1-43(2)35(49-39(59-43)33(41(57)51-23-13-7-14-24-51)47-31(53)27-29-17-9-5-10-18-29)37(55)45-21-22-46-38(56)36-44(3,4)60-40(50-36)34(42(58)52-25-15-8-16-26-52)48-32(54)28-30-19-11-6-12-20-30/h5-6,9-12,17-20,33-36,39-40,49-50H,7-8,13-16,21-28H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/f/h45-48H

InChI_3D 1S/C44H62N8O6S2/c1-43(2)35(49-39(59-43)33(41(57)51-23-13-7-14-24-51)47-31(53)27-29-17-9-5-10-18-29)37(55)45-21-22-46-38(56)36-44(3,4)60-40(50-36)34(42(58)52-25-15-8-16-26-52)48-32(54)28-30-19-11-6-12-20-30/h5-6,9-12,17-20,33-36,39-40,49-50H,7-8,13-16,21-28H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t33-,34-,35-,36-,39+,40+/m0/s1

AuxInfo 1/1/N:35,36,37,38,1,2,19,20,3,4,5,6,21,22,23,24,7,8,9,10,41,42,25,26,27,28,39,40,11,12,17,18,43,44,29,30,13,14,31,32,15,16,33,34,49,50,51,52,45,46,47,48,57,58,53,54,55,56,59,60/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)/gE:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s19;s19;s20;s20;s21;s22;s23;s24;s13;s14;;;s29;s30;s33;s33;s34;s34;s11s17;s12s18;;s41;s15s31;s16s32;s29s31;s30s32;s15s25s26;s16s27s28;s13s41;s14s42;s17s43;s18s44;d13;d14;d15;d16;d17;d18;s31s33;s32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s49;s50;s51;s52;/rC:-2.6392,7.8495,0;12.0955,8.8164,0;-1.6391,7.8524,0;-3.1417,6.9849,0;11.0955,8.8135,0;12.598,9.681,0;-1.1365,6.9819,0;-2.6391,6.1144,0;10.5929,9.684,0;12.0954,10.5516,0;-1.634,6.1085,0;11.0903,10.5575,0;4.7061,6.1536,0;4.7502,10.5123,0;0,3.0104,0;9.4563,13.6556,0;-.634,4.3764,0;10.0903,12.2895,0;;9.4563,16.666,0;-.8675,.4975,0;.8675,.4975,0;10.3238,16.1685,0;8.5888,16.1685,0;-.8675,1.5027,0;.8675,1.5027,0;10.3238,15.1633,0;8.5888,15.1633,0;3.9945,4.5548,0;5.4618,12.1111,0;2.3816,4.3854,0;7.0748,12.2806,0;3.785,3.577,0;5.6713,13.0889,0;5.5255,3.3948,0;3.7874,2.577,0;3.9309,13.2712,0;5.6689,14.0889,0;-1.134,5.2425,0;10.5903,11.4235,0;4.5249,7.8762,0;4.9315,8.7898,0;.866,3.5104,0;8.5903,13.1556,0;3.1268,5.0547,0;6.3296,11.6113,0;0,2.0104,0;9.4563,14.6556,0;4.1182,6.9626,0;5.3381,9.7034,0;.366,4.3764,0;9.0903,12.2895,0;5.7006,6.2583,0;3.7557,10.4077,0;-.866,3.5104,0;10.3224,13.1556,0;-1.134,3.5104,0;10.5903,13.1556,0;2.7907,3.4681,0;6.6656,13.1979,0;-2.8892,8.2825,0;12.3455,8.3834,0;-1.3898,8.2858,0;-3.6417,6.9857,0;10.8461,8.3801,0;13.098,9.6803,0;-.6366,6.9834,0;-2.8904,5.6821,0;10.0929,9.6826,0;12.3467,10.9838,0;.321,-.3833,0;-.321,-.3833,0;9.1353,17.0493,0;9.7774,17.0493,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;10.4939,16.6386,0;10.8163,16.0821,0;8.0964,16.0821,0;8.4187,16.6386,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;10.8161,15.251,0;10.4967,14.6941,0;8.416,14.6941,0;8.0966,15.251,0;4.4699,4.4,0;4.9864,12.266,0;2.0879,4.7901,0;7.3684,11.8759,0;5.5776,3.892,0;6.0228,3.3427,0;5.4734,2.8975,0;3.2874,2.5758,0;4.2874,2.5782,0;3.7886,2.077,0;3.8788,12.7739,0;3.9829,13.7685,0;3.4336,13.3233,0;5.1689,14.0877,0;6.1689,14.0901,0;5.6677,14.5889,0;-.701,5.4925,0;-1.567,4.9925,0;10.1573,11.1735,0;11.0233,11.6735,0;4.9817,7.6729,0;4.0681,8.0795,0;4.4747,8.9931,0;5.3883,8.5865,0;1.116,3.0774,0;8.3403,13.5886,0;3.0746,5.5519,0;6.3818,11.114,0;3.621,6.9103,0;5.8354,9.7557,0;.616,4.8094,0;8.8403,11.8565,0;

Duplicates CHEMBL106748_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106748_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106748_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106748_p0.sdf

Formula	C₄₄H₆₂N₈O₆S₂
MW	863.14
InChIKey	MOCWEQREIHGFDD-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.98
logP	4.4152
PSA	231.68
MR	251.176
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.79505
PM7_Total_Energy_ev	-9859.19366
PM7_Electronic_Energy_ev	-141945.64047
PM7_Dipole_Debye	6.94575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	686.77
PM7_COSMO_Volue_cubic_ang	1026.91
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	2.3751524940617577
OPENEYE_Name	(2~{R},4~{S})-~{N}-[2-[[(2~{R},4~{S})-5,5-dimethyl-2-[(1~{R})-2-oxo-1-[(2-phenylacetyl)amino]-2-(1-piperidyl)ethyl]thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[(1~{R})-2-oxo-1-[(2-phenylacetyl)amino]-2-(1-piperidyl)ethyl]thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)N2CCCCC2)C3NC(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC(N4)C(C(=O)N5CCCCC5)NC(=O)Cc6ccccc6)(C)C
Canonical_SMILES	O=C([C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)N1CCCCC1)NC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)N1CCCCC1)NC(=O)Cc1ccccc1
InChI	1/C44H62N8O6S2/c1-43(2)35(49-39(59-43)33(41(57)51-23-13-7-14-24-51)47-31(53)27-29-17-9-5-10-18-29)37(55)45-21-22-46-38(56)36-44(3,4)60-40(50-36)34(42(58)52-25-15-8-16-26-52)48-32(54)28-30-19-11-6-12-20-30/h5-6,9-12,17-20,33-36,39-40,49-50H,7-8,13-16,21-28H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/f/h45-48H
InChI_3D	1S/C44H62N8O6S2/c1-43(2)35(49-39(59-43)33(41(57)51-23-13-7-14-24-51)47-31(53)27-29-17-9-5-10-18-29)37(55)45-21-22-46-38(56)36-44(3,4)60-40(50-36)34(42(58)52-25-15-8-16-26-52)48-32(54)28-30-19-11-6-12-20-30/h5-6,9-12,17-20,33-36,39-40,49-50H,7-8,13-16,21-28H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,54)/t33-,34-,35-,36-,39+,40+/m0/s1
AuxInfo	1/1/N:35,36,37,38,1,2,19,20,3,4,5,6,21,22,23,24,7,8,9,10,41,42,25,26,27,28,39,40,11,12,17,18,43,44,29,30,13,14,31,32,15,16,33,34,49,50,51,52,45,46,47,48,57,58,53,54,55,56,59,60/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)/gE:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s19;s19;s20;s20;s21;s22;s23;s24;s13;s14;;;s29;s30;s33;s33;s34;s34;s11s17;s12s18;;s41;s15s31;s16s32;s29s31;s30s32;s15s25s26;s16s27s28;s13s41;s14s42;s17s43;s18s44;d13;d14;d15;d16;d17;d18;s31s33;s32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s49;s50;s51;s52;/rC:-2.6392,7.8495,0;12.0955,8.8164,0;-1.6391,7.8524,0;-3.1417,6.9849,0;11.0955,8.8135,0;12.598,9.681,0;-1.1365,6.9819,0;-2.6391,6.1144,0;10.5929,9.684,0;12.0954,10.5516,0;-1.634,6.1085,0;11.0903,10.5575,0;4.7061,6.1536,0;4.7502,10.5123,0;0,3.0104,0;9.4563,13.6556,0;-.634,4.3764,0;10.0903,12.2895,0;;9.4563,16.666,0;-.8675,.4975,0;.8675,.4975,0;10.3238,16.1685,0;8.5888,16.1685,0;-.8675,1.5027,0;.8675,1.5027,0;10.3238,15.1633,0;8.5888,15.1633,0;3.9945,4.5548,0;5.4618,12.1111,0;2.3816,4.3854,0;7.0748,12.2806,0;3.785,3.577,0;5.6713,13.0889,0;5.5255,3.3948,0;3.7874,2.577,0;3.9309,13.2712,0;5.6689,14.0889,0;-1.134,5.2425,0;10.5903,11.4235,0;4.5249,7.8762,0;4.9315,8.7898,0;.866,3.5104,0;8.5903,13.1556,0;3.1268,5.0547,0;6.3296,11.6113,0;0,2.0104,0;9.4563,14.6556,0;4.1182,6.9626,0;5.3381,9.7034,0;.366,4.3764,0;9.0903,12.2895,0;5.7006,6.2583,0;3.7557,10.4077,0;-.866,3.5104,0;10.3224,13.1556,0;-1.134,3.5104,0;10.5903,13.1556,0;2.7907,3.4681,0;6.6656,13.1979,0;-2.8892,8.2825,0;12.3455,8.3834,0;-1.3898,8.2858,0;-3.6417,6.9857,0;10.8461,8.3801,0;13.098,9.6803,0;-.6366,6.9834,0;-2.8904,5.6821,0;10.0929,9.6826,0;12.3467,10.9838,0;.321,-.3833,0;-.321,-.3833,0;9.1353,17.0493,0;9.7774,17.0493,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;10.4939,16.6386,0;10.8163,16.0821,0;8.0964,16.0821,0;8.4187,16.6386,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;10.8161,15.251,0;10.4967,14.6941,0;8.416,14.6941,0;8.0966,15.251,0;4.4699,4.4,0;4.9864,12.266,0;2.0879,4.7901,0;7.3684,11.8759,0;5.5776,3.892,0;6.0228,3.3427,0;5.4734,2.8975,0;3.2874,2.5758,0;4.2874,2.5782,0;3.7886,2.077,0;3.8788,12.7739,0;3.9829,13.7685,0;3.4336,13.3233,0;5.1689,14.0877,0;6.1689,14.0901,0;5.6677,14.5889,0;-.701,5.4925,0;-1.567,4.9925,0;10.1573,11.1735,0;11.0233,11.6735,0;4.9817,7.6729,0;4.0681,8.0795,0;4.4747,8.9931,0;5.3883,8.5865,0;1.116,3.0774,0;8.3403,13.5886,0;3.0746,5.5519,0;6.3818,11.114,0;3.621,6.9103,0;5.8354,9.7557,0;.616,4.8094,0;8.8403,11.8565,0;
Duplicates	CHEMBL106748_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106748_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106748_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106748_p0.sdf