CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106282_p7 (6605)

Formula C₅₀H₆₄N₈O₆S₂

MW 937.23

InChIKey XWGIKPIIQBFYGG-IPAKUDFINA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 130

Number_Heavy_Atoms 66

Number_Rings 6

Number_Bonds 135

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.56

logP 7.3206

PSA 258.42

MR 270.204

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.74408

PM7_Total_Energy_ev -10608.82878

PM7_Electronic_Energy_ev -164825.36696

PM7_Dipole_Debye 9.79135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.503

PM7_LUMO_Energy_ev -5.628

PM7_COSMO_Area_square_ang 725.97

PM7_COSMO_Volue_cubic_ang 1150.96

PM7_Electron_Affinity_ev 5.628

PM7_Ionization_Energy_ev 13.503

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -9.5655

PM7_Electronigativity_ev 9.5655

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 11.618894

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

SMILES c1ccc(cc1)Cc2ccccc2C(=O)NC(C(=O)NCC)C3[NH2+]C(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCC)NC(=O)c5ccccc5Cc6ccccc6)(C)C

Canonical_SMILES CCNC(=O)[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)NCC)NC(=O)c1ccccc1Cc1ccccc1)NC(=O)c1ccccc1Cc1ccccc1

InChI 1/C50H62N8O6S2/c1-7-51-43(61)37(55-41(59)35-25-17-15-23-33(35)29-31-19-11-9-12-20-31)47-57-39(49(3,4)65-47)45(63)53-27-28-54-46(64)40-50(5,6)66-48(58-40)38(44(62)52-8-2)56-42(60)36-26-18-16-24-34(36)30-32-21-13-10-14-22-32/h9-26,37-40,47-48,57-58H,7-8,27-30H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,59)(H,56,60)/p+2/fC50H64N8O6S2/h51-58H/q+2

InChI_3D 1S/C50H62N8O6S2/c1-7-51-43(61)37(55-41(59)35-25-17-15-23-33(35)29-31-19-11-9-12-20-31)47-57-39(49(3,4)65-47)45(63)53-27-28-54-46(64)40-50(5,6)66-48(58-40)38(44(62)52-8-2)56-42(60)36-26-18-16-24-34(36)30-32-21-13-10-14-22-32/h9-26,37-40,47-48,57-58H,7-8,27-30H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,59)(H,56,60)/p+2/t37-,38-,39+,40+,47-,48-/m1/s1

AuxInfo 1/1/N:41,42,37,38,39,40,45,46,1,2,5,6,7,8,9,10,3,4,13,14,15,16,17,18,11,12,47,48,43,44,21,22,23,24,19,20,49,50,31,32,25,26,29,30,27,28,33,34,35,36,57,58,55,56,53,54,51,52,59,60,63,64,61,62,65,66/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:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12;d13s14;d15s16;d17s19;d18s20;s19;s20;;;;;s27;s28;;;s31;s32;s35;s35;s36;s36;;;s21s23;s22s24;s41;s42;;s47;s29s33;s30s34;s31s33;s32s34;s25s49;s26s50;s27s47;s28s48;s29s45;s30s46;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;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s51;s52;/rC:-2.198,5.3004,0;5.7856,-11.317,0;3.8227,5.2765,0;4.5209,-5.4305,0;-1.704,4.4309,0;-1.6971,6.1659,0;4.833,-11.0128,0;6.5293,-10.6484,0;3.3286,6.146,0;5.4736,-5.7347,0;3.3218,4.411,0;3.7773,-6.0992,0;-.6988,4.4269,0;-.6919,6.1619,0;4.6218,-10.0301,0;6.3181,-9.6656,0;2.3235,6.15,0;5.6847,-6.7175,0;2.3166,4.415,0;3.9884,-7.0819,0;-.1877,5.2924,0;5.3633,-9.3515,0;1.8123,5.2845,0;4.9432,-7.3961,0;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;.8123,5.2885,0;5.1533,-8.3738,0;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;-2.698,5.3024,0;5.8906,-11.8059,0;4.3227,5.2746,0;4.4159,-4.9417,0;-1.9563,3.9993,0;-1.946,6.5995,0;4.4626,-11.3487,0;7.0049,-10.8025,0;3.581,6.5777,0;5.8439,-5.3988,0;3.5707,3.9774,0;3.3016,-5.945,0;-.4518,3.9922,0;-.4415,6.5947,0;4.1455,-9.878,0;6.6899,-9.3313,0;2.0765,6.5847,0;6.161,-6.8696,0;-.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;.8104,4.7885,0;.8143,5.7884,0;4.6644,-8.4788,0;5.6421,-8.2687,0;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;1.4903,-.1047,0;.3359,-5.7375,0;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;.9488,-.4972,0;-.275,-5.4651,0;

Duplicates CHEMBL106282_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106282_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106282_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106282_p7.sdf

Formula	C₅₀H₆₄N₈O₆S₂
MW	937.23
InChIKey	XWGIKPIIQBFYGG-IPAKUDFINA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	130
Number_Heavy_Atoms	66
Number_Rings	6
Number_Bonds	135
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.56
logP	7.3206
PSA	258.42
MR	270.204
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.74408
PM7_Total_Energy_ev	-10608.82878
PM7_Electronic_Energy_ev	-164825.36696
PM7_Dipole_Debye	9.79135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.503
PM7_LUMO_Energy_ev	-5.628
PM7_COSMO_Area_square_ang	725.97
PM7_COSMO_Volue_cubic_ang	1150.96
PM7_Electron_Affinity_ev	5.628
PM7_Ionization_Energy_ev	13.503
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-9.5655
PM7_Electronigativity_ev	9.5655
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	11.618894
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-1-[(2-benzylbenzoyl)amino]-2-(ethylamino)-2-oxo-ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-1-[(2-benzylbenzoyl)amino]-2-(ethylamino)-2-oxo-ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)Cc2ccccc2C(=O)NC(C(=O)NCC)C3[NH2+]C(C(S3)(C)C)C(=O)NCCNC(=O)C4C(SC([NH2+]4)C(C(=O)NCC)NC(=O)c5ccccc5Cc6ccccc6)(C)C
Canonical_SMILES	CCNC(=O)[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)NCC)NC(=O)c1ccccc1Cc1ccccc1)NC(=O)c1ccccc1Cc1ccccc1
InChI	1/C50H62N8O6S2/c1-7-51-43(61)37(55-41(59)35-25-17-15-23-33(35)29-31-19-11-9-12-20-31)47-57-39(49(3,4)65-47)45(63)53-27-28-54-46(64)40-50(5,6)66-48(58-40)38(44(62)52-8-2)56-42(60)36-26-18-16-24-34(36)30-32-21-13-10-14-22-32/h9-26,37-40,47-48,57-58H,7-8,27-30H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,59)(H,56,60)/p+2/fC50H64N8O6S2/h51-58H/q+2
InChI_3D	1S/C50H62N8O6S2/c1-7-51-43(61)37(55-41(59)35-25-17-15-23-33(35)29-31-19-11-9-12-20-31)47-57-39(49(3,4)65-47)45(63)53-27-28-54-46(64)40-50(5,6)66-48(58-40)38(44(62)52-8-2)56-42(60)36-26-18-16-24-34(36)30-32-21-13-10-14-22-32/h9-26,37-40,47-48,57-58H,7-8,27-30H2,1-6H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,59)(H,56,60)/p+2/t37-,38-,39+,40+,47-,48-/m1/s1
AuxInfo	1/1/N:41,42,37,38,39,40,45,46,1,2,5,6,7,8,9,10,3,4,13,14,15,16,17,18,11,12,47,48,43,44,21,22,23,24,19,20,49,50,31,32,25,26,29,30,27,28,33,34,35,36,57,58,55,56,53,54,51,52,59,60,63,64,61,62,65,66/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:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;d4;s3;s4;s5;d6;s7;d8;s9;s10;d11;d12;d13s14;d15s16;d17s19;d18s20;s19;s20;;;;;s27;s28;;;s31;s32;s35;s35;s36;s36;;;s21s23;s22s24;s41;s42;;s47;s29s33;s30s34;s31s33;s32s34;s25s49;s26s50;s27s47;s28s48;s29s45;s30s46;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;s47;s48;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s51;s52;/rC:-2.198,5.3004,0;5.7856,-11.317,0;3.8227,5.2765,0;4.5209,-5.4305,0;-1.704,4.4309,0;-1.6971,6.1659,0;4.833,-11.0128,0;6.5293,-10.6484,0;3.3286,6.146,0;5.4736,-5.7347,0;3.3218,4.411,0;3.7773,-6.0992,0;-.6988,4.4269,0;-.6919,6.1619,0;4.6218,-10.0301,0;6.3181,-9.6656,0;2.3235,6.15,0;5.6847,-6.7175,0;2.3166,4.415,0;3.9884,-7.0819,0;-.1877,5.2924,0;5.3633,-9.3515,0;1.8123,5.2845,0;4.9432,-7.3961,0;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;.8123,5.2885,0;5.1533,-8.3738,0;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;-2.698,5.3024,0;5.8906,-11.8059,0;4.3227,5.2746,0;4.4159,-4.9417,0;-1.9563,3.9993,0;-1.946,6.5995,0;4.4626,-11.3487,0;7.0049,-10.8025,0;3.581,6.5777,0;5.8439,-5.3988,0;3.5707,3.9774,0;3.3016,-5.945,0;-.4518,3.9922,0;-.4415,6.5947,0;4.1455,-9.878,0;6.6899,-9.3313,0;2.0765,6.5847,0;6.161,-6.8696,0;-.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;.8104,4.7885,0;.8143,5.7884,0;4.6644,-8.4788,0;5.6421,-8.2687,0;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;1.4903,-.1047,0;.3359,-5.7375,0;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;.9488,-.4972,0;-.275,-5.4651,0;
Duplicates	CHEMBL106282_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106282_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106282_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106282_p7.sdf