CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107015_p7 (7449)

Formula C₃₆H₅₆N₈O₈S₄

MW 857.13

InChIKey JSHJDJSZOFESCN-CZNMILJDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 23

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 1.11

logP 5.6798

PSA 309.32

MR 228.383

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.1787

PM7_Total_Energy_ev -9725.12179

PM7_Electronic_Energy_ev -135490.23798

PM7_Dipole_Debye 6.50242

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.555

PM7_LUMO_Energy_ev -5.731

PM7_COSMO_Area_square_ang 686.25

PM7_COSMO_Volue_cubic_ang 1018.16

PM7_Electron_Affinity_ev 5.731

PM7_Ionization_Energy_ev 13.555

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -9.643

PM7_Electronigativity_ev 9.643

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 11.884898900817996

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-1-(benzylsulfonylamino)-2-(ethylamino)-2-oxo-ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-1-(benzylsulfonylamino)-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)CS(=O)(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NS(=O)(=O)Cc4ccccc4)(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)NS(=O)(=O)Cc1ccccc1)NS(=O)(=O)Cc1ccccc1

InChI 1/C36H54N8O8S4/c1-7-37-29(45)25(43-55(49,50)21-23-15-11-9-12-16-23)33-41-27(35(3,4)53-33)31(47)39-19-20-40-32(48)28-36(5,6)54-34(42-28)26(30(46)38-8-2)44-56(51,52)22-24-17-13-10-14-18-24/h9-18,25-28,33-34,41-44H,7-8,19-22H2,1-6H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/p+2/fC36H56N8O8S4/h37-42H/q+2

InChI_3D 1S/C36H54N8O8S4/c1-7-37-29(45)25(43-55(49,50)21-23-15-11-9-12-16-23)33-41-27(35(3,4)53-33)31(47)39-19-20-40-32(48)28-36(5,6)54-34(42-28)26(30(46)38-8-2)44-56(51,52)22-24-17-13-10-14-18-24/h9-18,25-28,33-34,41-44H,7-8,19-22H2,1-6H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/p+2/t25-,26-,27+,28+,33-,34-/m1/s1

AuxInfo 1/1/N:27,28,23,24,25,26,31,32,1,2,3,4,5,6,7,8,9,10,33,34,29,30,11,12,35,36,17,18,15,16,13,14,19,20,21,22,41,42,39,40,37,38,43,44,47,48,45,46,49,50,51,52,53,54,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/CRV:55.6,56.6/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;;;s17;s18;s21;s21;s22;s22;;;s11;s12;s27;s28;;s33;s15s19;s16s20;s17s19;s18s20;s13s33;s14s34;s15s31;s16s32;s35;s36;d13;d14;d15;d16;;;;;s19s21;s20s22;s29s43d49d50;s30s44d51d52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s37;s38;/rC:-.186,7.0246,0;-11.7096,1.0748,0;.814,7.0265,0;-.6894,6.1605,0;-12.0221,.1248,0;-10.7319,1.2848,0;1.3158,6.1555,0;-.1877,5.2895,0;-11.3501,-.6227,0;-10.0598,.5373,0;.8175,5.2825,0;-10.3655,-.4203,0;.1814,-1.7406,0;-4.1772,-1.6921,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;1.3166,4.416,0;-9.6969,-1.1639,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;2.3148,2.6829,0;-8.3598,-2.6512,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;2.6785,.3165,0;-6.2235,-3.7321,0;2.6822,4.0486,0;.9492,3.0503,0;-9.772,-2.5761,0;-8.2847,-1.239,0;.5007,1.5426,0;-6.7123,-1.2812,0;1.8157,3.5495,0;-9.0284,-1.9076,0;-.4355,7.4579,0;-12.0439,1.4466,0;1.0639,7.4596,0;-1.1894,6.1617,0;-12.5114,.022,0;-10.5777,1.7604,0;1.8158,6.1564,0;-.4394,4.8575,0;-11.5063,-1.0976,0;-9.571,.6423,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;1.7499,4.6656,0;.8833,4.1664,0;-10.0688,-1.4982,0;-9.3251,-.8296,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.4903,-.1047,0;-5.454,-2.7336,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;2.8148,2.6824,0;-8.5147,-3.1266,0;.9488,-.4972,0;-4.9126,-2.3408,0;

Duplicates CHEMBL107015_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107015_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107015_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107015_p7.sdf

Formula	C₃₆H₅₆N₈O₈S₄
MW	857.13
InChIKey	JSHJDJSZOFESCN-CZNMILJDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	23
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	1.11
logP	5.6798
PSA	309.32
MR	228.383
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.1787
PM7_Total_Energy_ev	-9725.12179
PM7_Electronic_Energy_ev	-135490.23798
PM7_Dipole_Debye	6.50242
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.555
PM7_LUMO_Energy_ev	-5.731
PM7_COSMO_Area_square_ang	686.25
PM7_COSMO_Volue_cubic_ang	1018.16
PM7_Electron_Affinity_ev	5.731
PM7_Ionization_Energy_ev	13.555
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-9.643
PM7_Electronigativity_ev	9.643
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	11.884898900817996
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-1-(benzylsulfonylamino)-2-(ethylamino)-2-oxo-ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-1-(benzylsulfonylamino)-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)CS(=O)(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NS(=O)(=O)Cc4ccccc4)(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)NS(=O)(=O)Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
InChI	1/C36H54N8O8S4/c1-7-37-29(45)25(43-55(49,50)21-23-15-11-9-12-16-23)33-41-27(35(3,4)53-33)31(47)39-19-20-40-32(48)28-36(5,6)54-34(42-28)26(30(46)38-8-2)44-56(51,52)22-24-17-13-10-14-18-24/h9-18,25-28,33-34,41-44H,7-8,19-22H2,1-6H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/p+2/fC36H56N8O8S4/h37-42H/q+2
InChI_3D	1S/C36H54N8O8S4/c1-7-37-29(45)25(43-55(49,50)21-23-15-11-9-12-16-23)33-41-27(35(3,4)53-33)31(47)39-19-20-40-32(48)28-36(5,6)54-34(42-28)26(30(46)38-8-2)44-56(51,52)22-24-17-13-10-14-18-24/h9-18,25-28,33-34,41-44H,7-8,19-22H2,1-6H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/p+2/t25-,26-,27+,28+,33-,34-/m1/s1
AuxInfo	1/1/N:27,28,23,24,25,26,31,32,1,2,3,4,5,6,7,8,9,10,33,34,29,30,11,12,35,36,17,18,15,16,13,14,19,20,21,22,41,42,39,40,37,38,43,44,47,48,45,46,49,50,51,52,53,54,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/CRV:55.6,56.6/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s14;;;s17;s18;s21;s21;s22;s22;;;s11;s12;s27;s28;;s33;s15s19;s16s20;s17s19;s18s20;s13s33;s14s34;s15s31;s16s32;s35;s36;d13;d14;d15;d16;;;;;s19s21;s20s22;s29s43d49d50;s30s44d51d52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s37;s38;/rC:-.186,7.0246,0;-11.7096,1.0748,0;.814,7.0265,0;-.6894,6.1605,0;-12.0221,.1248,0;-10.7319,1.2848,0;1.3158,6.1555,0;-.1877,5.2895,0;-11.3501,-.6227,0;-10.0598,.5373,0;.8175,5.2825,0;-10.3655,-.4203,0;.1814,-1.7406,0;-4.1772,-1.6921,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;1.3166,4.416,0;-9.6969,-1.1639,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;2.3148,2.6829,0;-8.3598,-2.6512,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;2.6785,.3165,0;-6.2235,-3.7321,0;2.6822,4.0486,0;.9492,3.0503,0;-9.772,-2.5761,0;-8.2847,-1.239,0;.5007,1.5426,0;-6.7123,-1.2812,0;1.8157,3.5495,0;-9.0284,-1.9076,0;-.4355,7.4579,0;-12.0439,1.4466,0;1.0639,7.4596,0;-1.1894,6.1617,0;-12.5114,.022,0;-10.5777,1.7604,0;1.8158,6.1564,0;-.4394,4.8575,0;-11.5063,-1.0976,0;-9.571,.6423,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;1.7499,4.6656,0;.8833,4.1664,0;-10.0688,-1.4982,0;-9.3251,-.8296,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.4903,-.1047,0;-5.454,-2.7336,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;2.8148,2.6824,0;-8.5147,-3.1266,0;.9488,-.4972,0;-4.9126,-2.3408,0;
Duplicates	CHEMBL107015_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107015_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107015_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107015_p7.sdf