CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107393_p7 (7888)

Formula C₃₄H₅₂N₈O₆S₄

MW 797.08

InChIKey CUBGMDXVITWRSB-SECCIAJXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 104

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 23

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 3

XLogP3 0

XLogP 1.12

logP 4.1198

PSA 314.9

MR 216.223

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.21506

PM7_Total_Energy_ev -8834.94709

PM7_Electronic_Energy_ev -116773.48619

PM7_Dipole_Debye 11.78745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.949

PM7_LUMO_Energy_ev -5.824

PM7_COSMO_Area_square_ang 647.53

PM7_COSMO_Volue_cubic_ang 938.77

PM7_Electron_Affinity_ev 5.824

PM7_Ionization_Energy_ev 12.949

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -9.3865

PM7_Electronigativity_ev 9.3865

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 12.365808035087719

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

SMILES c1cc(sc1)CC(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NC(=O)Cc4cccs4)(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)Cc1cccs1)NC(=O)Cc1cccs1

InChI 1/C34H50N8O6S4/c1-7-35-27(45)23(39-21(43)17-19-11-9-15-49-19)31-41-25(33(3,4)51-31)29(47)37-13-14-38-30(48)26-34(5,6)52-32(42-26)24(28(46)36-8-2)40-22(44)18-20-12-10-16-50-20/h9-12,15-16,23-26,31-32,41-42H,7-8,13-14,17-18H2,1-6H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/p+2/fC34H52N8O6S4/h35-42H/q+2

InChI_3D 1S/C34H50N8O6S4/c1-7-35-27(45)23(39-21(43)17-19-11-9-15-49-19)31-41-25(33(3,4)51-31)29(47)37-13-14-38-30(48)26-34(5,6)52-32(42-26)24(28(46)36-8-2)40-22(44)18-20-12-10-16-50-20/h9-12,15-16,23-26,31-32,41-42H,7-8,13-14,17-18H2,1-6H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/p+2/t23-,24-,25+,26+,31-,32-/m1/s1

AuxInfo 1/1/N:25,26,21,22,23,24,29,30,1,2,3,4,31,32,5,6,27,28,7,8,11,12,33,34,15,16,13,14,9,10,17,18,19,20,39,40,37,38,41,42,35,36,45,46,47,48,43,44,49,50,51,52/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;;;;s9;s10;;;s15;s16;s19;s19;s20;s20;;;s7s11;s8s12;s25;s26;;s31;s13s17;s14s18;s15s17;s16s18;s9s31;s10s32;s13s29;s14s30;s11s33;s12s34;d9;d10;d11;d12;d13;d14;s5s7;s6s8;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s35;s36;/rC:3.1559,6.8667,0;-12.5979,-2.1508,0;2.4119,6.1963,0;-11.7295,-1.6519,0;4.0208,6.3648,0;-12.3895,-3.1288,0;2.8175,5.2805,0;-10.985,-2.3219,0;.1814,-1.7406,0;-4.1772,-1.6921,0;1.8157,3.5495,0;-9.0284,-1.9076,0;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;2.3166,4.415,0;-10.0067,-2.1147,0;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;.8157,3.5505,0;-8.7186,-.9567,0;2.6785,.3165,0;-6.2235,-3.7321,0;3.8165,5.3855,0;-11.3952,-3.2389,0;.5007,1.5426,0;-6.7123,-1.2812,0;3.1041,7.3641,0;-13.0545,-1.947,0;1.9229,6.3007,0;-11.6767,-1.1547,0;4.4774,6.5686,0;-12.725,-3.4995,0;-.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;2.7494,4.1646,0;1.8838,4.6654,0;-9.9031,-2.6039,0;-10.1103,-1.6256,0;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 CHEMBL107393_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107393_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107393_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107393_p7.sdf

Formula	C₃₄H₅₂N₈O₆S₄
MW	797.08
InChIKey	CUBGMDXVITWRSB-SECCIAJXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	104
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	23
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	3
XLogP3	0
XLogP	1.12
logP	4.1198
PSA	314.9
MR	216.223
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.21506
PM7_Total_Energy_ev	-8834.94709
PM7_Electronic_Energy_ev	-116773.48619
PM7_Dipole_Debye	11.78745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.949
PM7_LUMO_Energy_ev	-5.824
PM7_COSMO_Area_square_ang	647.53
PM7_COSMO_Volue_cubic_ang	938.77
PM7_Electron_Affinity_ev	5.824
PM7_Ionization_Energy_ev	12.949
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-9.3865
PM7_Electronigativity_ev	9.3865
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	12.365808035087719
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[[2-(2-thienyl)acetyl]amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[[2-(2-thienyl)acetyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1cc(sc1)CC(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NC(=O)Cc4cccs4)(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)Cc1cccs1)NC(=O)Cc1cccs1
InChI	1/C34H50N8O6S4/c1-7-35-27(45)23(39-21(43)17-19-11-9-15-49-19)31-41-25(33(3,4)51-31)29(47)37-13-14-38-30(48)26-34(5,6)52-32(42-26)24(28(46)36-8-2)40-22(44)18-20-12-10-16-50-20/h9-12,15-16,23-26,31-32,41-42H,7-8,13-14,17-18H2,1-6H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/p+2/fC34H52N8O6S4/h35-42H/q+2
InChI_3D	1S/C34H50N8O6S4/c1-7-35-27(45)23(39-21(43)17-19-11-9-15-49-19)31-41-25(33(3,4)51-31)29(47)37-13-14-38-30(48)26-34(5,6)52-32(42-26)24(28(46)36-8-2)40-22(44)18-20-12-10-16-50-20/h9-12,15-16,23-26,31-32,41-42H,7-8,13-14,17-18H2,1-6H3,(H,35,45)(H,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/p+2/t23-,24-,25+,26+,31-,32-/m1/s1
AuxInfo	1/1/N:25,26,21,22,23,24,29,30,1,2,3,4,31,32,5,6,27,28,7,8,11,12,33,34,15,16,13,14,9,10,17,18,19,20,39,40,37,38,41,42,35,36,45,46,47,48,43,44,49,50,51,52/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;;;;s9;s10;;;s15;s16;s19;s19;s20;s20;;;s7s11;s8s12;s25;s26;;s31;s13s17;s14s18;s15s17;s16s18;s9s31;s10s32;s13s29;s14s30;s11s33;s12s34;d9;d10;d11;d12;d13;d14;s5s7;s6s8;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s35;s36;/rC:3.1559,6.8667,0;-12.5979,-2.1508,0;2.4119,6.1963,0;-11.7295,-1.6519,0;4.0208,6.3648,0;-12.3895,-3.1288,0;2.8175,5.2805,0;-10.985,-2.3219,0;.1814,-1.7406,0;-4.1772,-1.6921,0;1.8157,3.5495,0;-9.0284,-1.9076,0;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;2.3166,4.415,0;-10.0067,-2.1147,0;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;.8157,3.5505,0;-8.7186,-.9567,0;2.6785,.3165,0;-6.2235,-3.7321,0;3.8165,5.3855,0;-11.3952,-3.2389,0;.5007,1.5426,0;-6.7123,-1.2812,0;3.1041,7.3641,0;-13.0545,-1.947,0;1.9229,6.3007,0;-11.6767,-1.1547,0;4.4774,6.5686,0;-12.725,-3.4995,0;-.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;2.7494,4.1646,0;1.8838,4.6654,0;-9.9031,-2.6039,0;-10.1103,-1.6256,0;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	CHEMBL107393_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107393_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107393_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107393_p7.sdf