CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105880_p7 (6135)

Formula C₄₆H₅₆Cl₂N₁₀O₆S₂

MW 980.04

InChIKey YFQXDMQSJQFILP-LDSSMFIXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 66

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 16

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 3.84

logP 6.4542

PSA 284.2

MR 265.439

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.94373

PM7_Total_Energy_ev -10915.32693

PM7_Electronic_Energy_ev -161485.21411

PM7_Dipole_Debye 15.94307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.001

PM7_LUMO_Energy_ev -5.811

PM7_COSMO_Area_square_ang 745.12

PM7_COSMO_Volue_cubic_ang 1158.12

PM7_Electron_Affinity_ev 5.811

PM7_Ionization_Energy_ev 13.001

PM7_Energy_Gap_ev 7.19

PM7_Global_Hardness_ev 3.595

PM7_Global_Softness_ev 0.27816411682892905

PM7_Chemical_Potential_ev -9.406

PM7_Electronigativity_ev 9.406

PM7_Back_Donation_Energy_ev -0.89875

PM7_Electrophilicity_ev 12.30498414464534

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-[(4-chlorophenyl)methylamino]-2-oxo-1-[[2-(2-pyridyl)acetyl]amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-[(4-chlorophenyl)methylamino]-2-oxo-1-[[2-(2-pyridyl)acetyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide

SMILES c1ccnc(c1)CC(=O)NC(C(=O)NCc2ccc(cc2)Cl)C3[NH2+]C(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCc5ccc(cc5)Cl)NC(=O)Cc6ccccn6)(C)C

Canonical_SMILES O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccc(cc1)Cl)NC(=O)Cc1ccccn1)C(=O)NCc1ccc(cc1)Cl)Cc1ccccn1

InChI 1/C46H54Cl2N10O6S2/c1-45(2)37(57-43(65-45)35(55-33(59)23-31-9-5-7-19-49-31)39(61)53-25-27-11-15-29(47)16-12-27)41(63)51-21-22-52-42(64)38-46(3,4)66-44(58-38)36(56-34(60)24-32-10-6-8-20-50-32)40(62)54-26-28-13-17-30(48)18-14-28/h5-20,35-38,43-44,57-58H,21-26H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/p+2/fC46H56Cl2N10O6S2/h51-58H/q+2

InChI_3D 1S/C46H54Cl2N10O6S2/c1-45(2)37(57-43(65-45)35(55-33(59)23-31-9-5-7-19-49-31)39(61)53-25-27-11-15-29(47)16-12-27)41(63)51-21-22-52-42(64)38-46(3,4)66-44(58-38)36(56-34(60)24-32-10-6-8-20-50-32)40(62)54-26-28-13-17-30(48)18-14-28/h5-20,35-38,43-44,57-58H,21-26H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/p+2/t35-,36-,37+,38+,43-,44-/m1/s1

AuxInfo 1/1/N:35,36,37,38,1,2,3,4,13,14,5,6,7,8,9,10,11,12,15,16,43,44,41,42,39,40,17,18,19,20,21,22,25,26,45,46,29,30,27,28,23,24,31,32,33,34,65,66,47,48,51,52,53,54,55,56,49,50,59,60,61,62,57,58,63,64/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)(65,66)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNOOOOOOSSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;s5d6;s7d8;s9d10;s11d12;d13;d14;;;;;;;s23;s24;;;s29;s30;s33;s33;s34;s34;s17;s18;s21s25;s22s26;;s43;s27s31;s28s32;d15s21;d16s22;s29s31;s30s32;s23s43;s24s44;s27s39;s28s40;s25s45;s26s46;d23;d24;d25;d26;d27;d28;s31s33;s32s34;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s43;s44;s44;s45;s46;s49;s50;s51;s52;s53;s54;s55;s56;s49;s50;/rC:;-9.3982,13.9194,0;-.8675,.4975,0;-8.9007,14.7869,0;6.9653,1.3895,0;5.4602,.5265,0;-2.7977,13.9389,0;-1.9347,12.4337,0;7.4653,.5175,0;5.9602,-.3455,0;-1.9257,14.4389,0;-1.0627,12.9338,0;.8675,.4975,0;-8.9007,13.0519,0;-.8675,1.5027,0;-7.8955,14.7869,0;5.9653,1.3896,0;-2.7978,12.9388,0;6.9653,-.3544,0;-1.0538,13.9389,0;.8675,1.5027,0;-7.8955,13.0519,0;1.2141,7.1923,0;-3.1444,7.2492,0;2.6025,2.4976,0;-6.9007,11.3169,0;3.9704,3.1275,0;-4.5357,10.9439,0;2.8108,6.476,0;-4.7411,7.9656,0;2.9755,4.8625,0;-4.9058,9.579,0;3.788,6.2636,0;-5.7183,8.178,0;3.8951,7.2578,0;5.538,6.2626,0;-5.9057,6.438,0;-6.7183,8.1785,0;5.4678,2.2571,0;-3.6653,12.4414,0;1.735,2.0001,0;-7.3981,12.1844,0;-.5089,7.0161,0;-1.4213,7.4254,0;3.4729,3.995,0;-5.4032,10.4465,0;0,2.0104,0;-7.3878,13.9194,0;2.3084,5.6097,0;-4.2387,8.8318,0;.4035,6.6068,0;-2.3337,7.8347,0;4.9704,3.1246,0;-4.5328,11.9439,0;2.6054,3.4976,0;-5.9007,11.314,0;1.1124,8.1871,0;-3.0427,6.2544,0;3.467,1.995,0;-7.4032,10.4524,0;3.4678,2.263,0;-3.6712,10.4414,0;3.8941,5.2689,0;-5.8243,9.1726,0;7.4628,-1.2219,0;-.1863,14.4363,0;0,-.5,0;-9.8982,13.9194,0;-1.3001,.2469,0;-9.1514,15.2196,0;7.2159,1.8222,0;4.9602,.5287,0;-3.2304,14.1895,0;-1.9369,11.9338,0;7.9653,.5175,0;5.7077,-.7771,0;-1.9257,14.9389,0;-.6311,12.6812,0;1.3001,.2469,0;-9.1514,12.6193,0;-1.3012,1.7514,0;-7.6468,15.2207,0;2.9671,6.9509,0;-4.8974,7.4906,0;2.5699,4.5701,0;-4.5002,9.8714,0;3.398,7.3114,0;4.3922,7.2043,0;3.9486,7.7549,0;5.5378,5.7626,0;5.5383,6.7626,0;6.038,6.2623,0;-6.4028,6.4916,0;-5.4086,6.3845,0;-5.9592,5.9409,0;-6.7186,7.6785,0;-7.2183,8.1788,0;-6.718,8.6785,0;5.0341,2.0084,0;5.9016,2.5058,0;-3.4165,12.0076,0;-3.914,12.8751,0;1.4863,2.4339,0;1.9837,1.5664,0;-6.9643,12.4332,0;-7.8318,11.9357,0;-.3043,7.4723,0;-.7136,6.5599,0;-1.626,6.9692,0;-1.2167,7.8816,0;3.9067,4.2437,0;-5.837,10.1978,0;1.9726,5.2393,0;-3.9028,9.2022,0;.4543,6.1094,0;-2.3846,8.3321,0;5.2217,3.5568,0;-4.965,12.1952,0;2.1732,3.7489,0;-5.6494,11.7463,0;1.9047,5.9047,0;-3.835,8.5368,0;

Duplicates CHEMBL105880_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105880_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105880_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105880_p7.sdf

Formula	C₄₆H₅₆Cl₂N₁₀O₆S₂
MW	980.04
InChIKey	YFQXDMQSJQFILP-LDSSMFIXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	66
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	16
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	3.84
logP	6.4542
PSA	284.2
MR	265.439
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.94373
PM7_Total_Energy_ev	-10915.32693
PM7_Electronic_Energy_ev	-161485.21411
PM7_Dipole_Debye	15.94307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.001
PM7_LUMO_Energy_ev	-5.811
PM7_COSMO_Area_square_ang	745.12
PM7_COSMO_Volue_cubic_ang	1158.12
PM7_Electron_Affinity_ev	5.811
PM7_Ionization_Energy_ev	13.001
PM7_Energy_Gap_ev	7.19
PM7_Global_Hardness_ev	3.595
PM7_Global_Softness_ev	0.27816411682892905
PM7_Chemical_Potential_ev	-9.406
PM7_Electronigativity_ev	9.406
PM7_Back_Donation_Energy_ev	-0.89875
PM7_Electrophilicity_ev	12.30498414464534
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-[(4-chlorophenyl)methylamino]-2-oxo-1-[[2-(2-pyridyl)acetyl]amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-[(4-chlorophenyl)methylamino]-2-oxo-1-[[2-(2-pyridyl)acetyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccnc(c1)CC(=O)NC(C(=O)NCc2ccc(cc2)Cl)C3[NH2+]C(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCc5ccc(cc5)Cl)NC(=O)Cc6ccccn6)(C)C
Canonical_SMILES	O=C(N[C@@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCc1ccc(cc1)Cl)NC(=O)Cc1ccccn1)C(=O)NCc1ccc(cc1)Cl)Cc1ccccn1
InChI	1/C46H54Cl2N10O6S2/c1-45(2)37(57-43(65-45)35(55-33(59)23-31-9-5-7-19-49-31)39(61)53-25-27-11-15-29(47)16-12-27)41(63)51-21-22-52-42(64)38-46(3,4)66-44(58-38)36(56-34(60)24-32-10-6-8-20-50-32)40(62)54-26-28-13-17-30(48)18-14-28/h5-20,35-38,43-44,57-58H,21-26H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/p+2/fC46H56Cl2N10O6S2/h51-58H/q+2
InChI_3D	1S/C46H54Cl2N10O6S2/c1-45(2)37(57-43(65-45)35(55-33(59)23-31-9-5-7-19-49-31)39(61)53-25-27-11-15-29(47)16-12-27)41(63)51-21-22-52-42(64)38-46(3,4)66-44(58-38)36(56-34(60)24-32-10-6-8-20-50-32)40(62)54-26-28-13-17-30(48)18-14-28/h5-20,35-38,43-44,57-58H,21-26H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/p+2/t35-,36-,37+,38+,43-,44-/m1/s1
AuxInfo	1/1/N:35,36,37,38,1,2,3,4,13,14,5,6,7,8,9,10,11,12,15,16,43,44,41,42,39,40,17,18,19,20,21,22,25,26,45,46,29,30,27,28,23,24,31,32,33,34,65,66,47,48,51,52,53,54,55,56,49,50,59,60,61,62,57,58,63,64/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)(65,66)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNOOOOOOSSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;d5;s6;d7;s8;s1;s2;s3;s4;s5d6;s7d8;s9d10;s11d12;d13;d14;;;;;;;s23;s24;;;s29;s30;s33;s33;s34;s34;s17;s18;s21s25;s22s26;;s43;s27s31;s28s32;d15s21;d16s22;s29s31;s30s32;s23s43;s24s44;s27s39;s28s40;s25s45;s26s46;d23;d24;d25;d26;d27;d28;s31s33;s32s34;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;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;s43;s44;s44;s45;s46;s49;s50;s51;s52;s53;s54;s55;s56;s49;s50;/rC:;-9.3982,13.9194,0;-.8675,.4975,0;-8.9007,14.7869,0;6.9653,1.3895,0;5.4602,.5265,0;-2.7977,13.9389,0;-1.9347,12.4337,0;7.4653,.5175,0;5.9602,-.3455,0;-1.9257,14.4389,0;-1.0627,12.9338,0;.8675,.4975,0;-8.9007,13.0519,0;-.8675,1.5027,0;-7.8955,14.7869,0;5.9653,1.3896,0;-2.7978,12.9388,0;6.9653,-.3544,0;-1.0538,13.9389,0;.8675,1.5027,0;-7.8955,13.0519,0;1.2141,7.1923,0;-3.1444,7.2492,0;2.6025,2.4976,0;-6.9007,11.3169,0;3.9704,3.1275,0;-4.5357,10.9439,0;2.8108,6.476,0;-4.7411,7.9656,0;2.9755,4.8625,0;-4.9058,9.579,0;3.788,6.2636,0;-5.7183,8.178,0;3.8951,7.2578,0;5.538,6.2626,0;-5.9057,6.438,0;-6.7183,8.1785,0;5.4678,2.2571,0;-3.6653,12.4414,0;1.735,2.0001,0;-7.3981,12.1844,0;-.5089,7.0161,0;-1.4213,7.4254,0;3.4729,3.995,0;-5.4032,10.4465,0;0,2.0104,0;-7.3878,13.9194,0;2.3084,5.6097,0;-4.2387,8.8318,0;.4035,6.6068,0;-2.3337,7.8347,0;4.9704,3.1246,0;-4.5328,11.9439,0;2.6054,3.4976,0;-5.9007,11.314,0;1.1124,8.1871,0;-3.0427,6.2544,0;3.467,1.995,0;-7.4032,10.4524,0;3.4678,2.263,0;-3.6712,10.4414,0;3.8941,5.2689,0;-5.8243,9.1726,0;7.4628,-1.2219,0;-.1863,14.4363,0;0,-.5,0;-9.8982,13.9194,0;-1.3001,.2469,0;-9.1514,15.2196,0;7.2159,1.8222,0;4.9602,.5287,0;-3.2304,14.1895,0;-1.9369,11.9338,0;7.9653,.5175,0;5.7077,-.7771,0;-1.9257,14.9389,0;-.6311,12.6812,0;1.3001,.2469,0;-9.1514,12.6193,0;-1.3012,1.7514,0;-7.6468,15.2207,0;2.9671,6.9509,0;-4.8974,7.4906,0;2.5699,4.5701,0;-4.5002,9.8714,0;3.398,7.3114,0;4.3922,7.2043,0;3.9486,7.7549,0;5.5378,5.7626,0;5.5383,6.7626,0;6.038,6.2623,0;-6.4028,6.4916,0;-5.4086,6.3845,0;-5.9592,5.9409,0;-6.7186,7.6785,0;-7.2183,8.1788,0;-6.718,8.6785,0;5.0341,2.0084,0;5.9016,2.5058,0;-3.4165,12.0076,0;-3.914,12.8751,0;1.4863,2.4339,0;1.9837,1.5664,0;-6.9643,12.4332,0;-7.8318,11.9357,0;-.3043,7.4723,0;-.7136,6.5599,0;-1.626,6.9692,0;-1.2167,7.8816,0;3.9067,4.2437,0;-5.837,10.1978,0;1.9726,5.2393,0;-3.9028,9.2022,0;.4543,6.1094,0;-2.3846,8.3321,0;5.2217,3.5568,0;-4.965,12.1952,0;2.1732,3.7489,0;-5.6494,11.7463,0;1.9047,5.9047,0;-3.835,8.5368,0;
Duplicates	CHEMBL105880_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105880_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105880_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105880_p7.sdf