CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105879_p7 (6133)

Formula C₄₆H₅₈N₁₀O₆S₂

MW 911.15

InChIKey ISGIGDDPEZVQPE-ROWJMQARNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 64

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 1.93

logP 5.1474

PSA 284.2

MR 255.419

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.63232

PM7_Total_Energy_ev -10408.02287

PM7_Electronic_Energy_ev -156399.07192

PM7_Dipole_Debye 5.05508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.538

PM7_LUMO_Energy_ev -5.675

PM7_COSMO_Area_square_ang 678.22

PM7_COSMO_Volue_cubic_ang 1114.62

PM7_Electron_Affinity_ev 5.675

PM7_Ionization_Energy_ev 13.538

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -9.6065

PM7_Electronigativity_ev 9.6065

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 11.7365944614015

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-(2-pyridylmethylamino)ethyl]thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[(1~{R})-2-oxo-1-[(2-phenylacetyl)amino]-2-(2-pyridylmethylamino)ethyl]thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccn2)C3[NH2+]C(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCc5ccccn5)NC(=O)Cc6ccccc6)(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)NCc1ccccn1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccn1)Cc1ccccc1

InChI 1/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-31-19-11-13-21-47-31)53-33(57)25-29-15-7-5-8-16-29)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-32-20-12-14-22-48-32)54-34(58)26-30-17-9-6-10-18-30/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/p+2/fC46H58N10O6S2/h49-56H/q+2

InChI_3D 1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-31-19-11-13-21-47-31)53-33(57)25-29-15-7-5-8-16-29)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-32-20-12-14-22-48-32)54-34(58)26-30-17-9-6-10-18-30/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/p+2/t35-,36-,37+,38+,43-,44-/m1/s1

AuxInfo 1/1/N:35,36,37,38,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,43,44,39,40,41,42,19,20,21,22,25,26,45,46,29,30,27,28,23,24,31,32,33,34,47,48,51,52,53,54,55,56,49,50,59,60,61,62,57,58,63,64/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;s23;s24;;;s29;s30;s33;s33;s34;s34;s19s25;s20s26;s21;s22;;s43;s27s31;s28s32;d17s21;d18s22;s29s31;s30s32;s23s43;s24s44;s27s41;s28s42;s25s45;s26s46;d23;d24;d25;d26;d27;d28;s31s33;s32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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:6.9653,-.3544,0;-7.527,14.182,0;5.9653,-.3544,0;7.4704,.5087,0;-6.527,14.1819,0;-8.0321,13.3189,0;;-.5617,13.8275,0;-.8675,.4975,0;.3058,13.33,0;5.4653,.5176,0;6.9704,1.3807,0;-6.027,13.3099,0;-7.5321,12.4469,0;.8675,.4975,0;-1.4292,13.33,0;-.8675,1.5027,0;.3058,12.3248,0;5.9653,1.3896,0;-6.527,12.438,0;.8675,1.5027,0;-1.4292,12.3248,0;1.8984,6.8853,0;-2.4601,6.9423,0;4.9704,3.1246,0;-5.5321,10.703,0;2.6054,3.4976,0;-3.1671,10.33,0;2.8108,6.476,0;-3.3725,7.3516,0;2.9755,4.8625,0;-3.5372,8.965,0;3.788,6.2636,0;-4.3497,7.564,0;3.8951,7.2578,0;5.538,6.2626,0;-4.5371,5.824,0;-5.3497,7.5645,0;5.4678,2.2571,0;-6.0295,11.5705,0;1.735,2.0001,0;-2.2967,11.8274,0;.1754,6.7091,0;-.737,7.1184,0;3.4729,3.995,0;-4.0346,9.8325,0;0,2.0104,0;-.5617,11.8171,0;2.3084,5.6097,0;-2.8701,8.2178,0;1.0877,6.2998,0;-1.6494,7.5277,0;2.6025,2.4976,0;-3.1642,11.33,0;3.9704,3.1275,0;-4.5321,10.7,0;1.7967,7.8801,0;-2.3584,5.9474,0;5.4729,3.9891,0;-6.0346,9.8384,0;1.7409,4.0001,0;-2.3026,9.8274,0;3.894,5.2689,0;-4.4557,8.5586,0;7.214,-.7882,0;-7.7757,14.6157,0;5.7146,-.787,0;7.9704,.5065,0;-6.2763,14.6146,0;-8.5321,13.3211,0;0,-.5,0;-.5617,14.3275,0;-1.3001,.2469,0;.7385,13.5807,0;4.9653,.5176,0;7.2229,1.8122,0;-5.527,13.3099,0;-7.7846,12.0153,0;1.3001,.2469,0;-1.8618,13.5807,0;-1.3012,1.7514,0;.7396,12.0761,0;2.9671,6.9509,0;-3.5288,6.8766,0;2.5699,4.5701,0;-3.1316,9.2575,0;3.398,7.3114,0;4.3922,7.2043,0;3.9486,7.7549,0;5.5383,6.7626,0;5.5377,5.7626,0;6.038,6.2623,0;-4.04,5.7705,0;-5.0342,5.8776,0;-4.5906,5.3269,0;-5.35,7.0645,0;-5.3494,8.0645,0;-5.8497,7.5648,0;5.0341,2.0084,0;5.9016,2.5058,0;-5.5958,11.8192,0;-6.4633,11.3217,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.048,11.3937,0;-2.5454,12.2611,0;.38,7.1653,0;-.0293,6.2529,0;-.9417,6.6622,0;-.5324,7.5746,0;3.9067,4.2437,0;-4.4684,9.5838,0;1.9726,5.2393,0;-2.5343,8.5882,0;1.1386,5.8024,0;-1.7003,8.0252,0;3.0348,2.2463,0;-3.5965,11.5812,0;3.7191,2.6953,0;-4.2808,11.1323,0;1.9047,5.9047,0;-2.4664,7.9228,0;

Duplicates CHEMBL105879_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105879_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105879_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105879_p7.sdf

Formula	C₄₆H₅₈N₁₀O₆S₂
MW	911.15
InChIKey	ISGIGDDPEZVQPE-ROWJMQARNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	64
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	1.93
logP	5.1474
PSA	284.2
MR	255.419
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.63232
PM7_Total_Energy_ev	-10408.02287
PM7_Electronic_Energy_ev	-156399.07192
PM7_Dipole_Debye	5.05508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.538
PM7_LUMO_Energy_ev	-5.675
PM7_COSMO_Area_square_ang	678.22
PM7_COSMO_Volue_cubic_ang	1114.62
PM7_Electron_Affinity_ev	5.675
PM7_Ionization_Energy_ev	13.538
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-9.6065
PM7_Electronigativity_ev	9.6065
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	11.7365944614015
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-(2-pyridylmethylamino)ethyl]thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[(1~{R})-2-oxo-1-[(2-phenylacetyl)amino]-2-(2-pyridylmethylamino)ethyl]thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccn2)C3[NH2+]C(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCc5ccccn5)NC(=O)Cc6ccccc6)(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)NCc1ccccn1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccn1)Cc1ccccc1
InChI	1/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-31-19-11-13-21-47-31)53-33(57)25-29-15-7-5-8-16-29)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-32-20-12-14-22-48-32)54-34(58)26-30-17-9-6-10-18-30/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/p+2/fC46H58N10O6S2/h49-56H/q+2
InChI_3D	1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-31-19-11-13-21-47-31)53-33(57)25-29-15-7-5-8-16-29)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-32-20-12-14-22-48-32)54-34(58)26-30-17-9-6-10-18-30/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/p+2/t35-,36-,37+,38+,43-,44-/m1/s1
AuxInfo	1/1/N:35,36,37,38,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,43,44,39,40,41,42,19,20,21,22,25,26,45,46,29,30,27,28,23,24,31,32,33,34,47,48,51,52,53,54,55,56,49,50,59,60,61,62,57,58,63,64/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;;;;;;;s23;s24;;;s29;s30;s33;s33;s34;s34;s19s25;s20s26;s21;s22;;s43;s27s31;s28s32;d17s21;d18s22;s29s31;s30s32;s23s43;s24s44;s27s41;s28s42;s25s45;s26s46;d23;d24;d25;d26;d27;d28;s31s33;s32s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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:6.9653,-.3544,0;-7.527,14.182,0;5.9653,-.3544,0;7.4704,.5087,0;-6.527,14.1819,0;-8.0321,13.3189,0;;-.5617,13.8275,0;-.8675,.4975,0;.3058,13.33,0;5.4653,.5176,0;6.9704,1.3807,0;-6.027,13.3099,0;-7.5321,12.4469,0;.8675,.4975,0;-1.4292,13.33,0;-.8675,1.5027,0;.3058,12.3248,0;5.9653,1.3896,0;-6.527,12.438,0;.8675,1.5027,0;-1.4292,12.3248,0;1.8984,6.8853,0;-2.4601,6.9423,0;4.9704,3.1246,0;-5.5321,10.703,0;2.6054,3.4976,0;-3.1671,10.33,0;2.8108,6.476,0;-3.3725,7.3516,0;2.9755,4.8625,0;-3.5372,8.965,0;3.788,6.2636,0;-4.3497,7.564,0;3.8951,7.2578,0;5.538,6.2626,0;-4.5371,5.824,0;-5.3497,7.5645,0;5.4678,2.2571,0;-6.0295,11.5705,0;1.735,2.0001,0;-2.2967,11.8274,0;.1754,6.7091,0;-.737,7.1184,0;3.4729,3.995,0;-4.0346,9.8325,0;0,2.0104,0;-.5617,11.8171,0;2.3084,5.6097,0;-2.8701,8.2178,0;1.0877,6.2998,0;-1.6494,7.5277,0;2.6025,2.4976,0;-3.1642,11.33,0;3.9704,3.1275,0;-4.5321,10.7,0;1.7967,7.8801,0;-2.3584,5.9474,0;5.4729,3.9891,0;-6.0346,9.8384,0;1.7409,4.0001,0;-2.3026,9.8274,0;3.894,5.2689,0;-4.4557,8.5586,0;7.214,-.7882,0;-7.7757,14.6157,0;5.7146,-.787,0;7.9704,.5065,0;-6.2763,14.6146,0;-8.5321,13.3211,0;0,-.5,0;-.5617,14.3275,0;-1.3001,.2469,0;.7385,13.5807,0;4.9653,.5176,0;7.2229,1.8122,0;-5.527,13.3099,0;-7.7846,12.0153,0;1.3001,.2469,0;-1.8618,13.5807,0;-1.3012,1.7514,0;.7396,12.0761,0;2.9671,6.9509,0;-3.5288,6.8766,0;2.5699,4.5701,0;-3.1316,9.2575,0;3.398,7.3114,0;4.3922,7.2043,0;3.9486,7.7549,0;5.5383,6.7626,0;5.5377,5.7626,0;6.038,6.2623,0;-4.04,5.7705,0;-5.0342,5.8776,0;-4.5906,5.3269,0;-5.35,7.0645,0;-5.3494,8.0645,0;-5.8497,7.5648,0;5.0341,2.0084,0;5.9016,2.5058,0;-5.5958,11.8192,0;-6.4633,11.3217,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.048,11.3937,0;-2.5454,12.2611,0;.38,7.1653,0;-.0293,6.2529,0;-.9417,6.6622,0;-.5324,7.5746,0;3.9067,4.2437,0;-4.4684,9.5838,0;1.9726,5.2393,0;-2.5343,8.5882,0;1.1386,5.8024,0;-1.7003,8.0252,0;3.0348,2.2463,0;-3.5965,11.5812,0;3.7191,2.6953,0;-4.2808,11.1323,0;1.9047,5.9047,0;-2.4664,7.9228,0;
Duplicates	CHEMBL105879_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105879_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105879_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105879_p7.sdf