CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104118_p7 (4258)

Formula C₄₀H₆₀N₈O₆S₂

MW 813.08

InChIKey OSVARXBLQYUJJF-QTZIIPLZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 116

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 119

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 3

XLogP3 0

XLogP 2.01

logP 4.777

PSA 258.42

MR 230.083

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.51251

PM7_Total_Energy_ev -9326.90047

PM7_Electronic_Energy_ev -124270.84494

PM7_Dipole_Debye 12.81429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.779

PM7_LUMO_Energy_ev -5.655

PM7_COSMO_Area_square_ang 721.91

PM7_COSMO_Volue_cubic_ang 1008.09

PM7_Electron_Affinity_ev 5.655

PM7_Ionization_Energy_ev 12.779

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -9.217

PM7_Electronigativity_ev 9.217

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 11.924914233576642

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

SMILES c1ccc(cc1)CCC(=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)CCc4ccccc4)(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)CCc1ccccc1)NC(=O)CCc1ccccc1

InChI 1/C40H58N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-18,29-32,37-38,47-48H,7-8,19-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/fC40H60N8O6S2/h41-48H/q+2

InChI_3D 1S/C40H58N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-18,29-32,37-38,47-48H,7-8,19-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/t29-,30-,31+,32+,37-,38-/m1/s1

AuxInfo 1/1/N:29,30,25,26,27,28,35,36,1,2,3,4,5,6,7,8,9,10,31,32,33,34,37,38,11,12,15,16,39,40,19,20,17,18,13,14,21,22,23,24,45,46,43,44,47,48,41,42,51,52,53,54,49,50,55,56/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)(5,6)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11;s12;s15s31;s16s32;s29;s30;;s37;s17s21;s18s22;s19s21;s20s22;s13s37;s14s38;s17s35;s18s36;s15s39;s16s40;d13;d14;d15;d16;d17;d18;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s41;s42;/rC:4.3253,7.8861,0;-13.9301,-2.9456,0;4.8269,7.021,0;3.3253,7.89,0;-13.2637,-3.6912,0;-13.6231,-1.9938,0;4.3235,6.151,0;2.8218,7.02,0;-12.2803,-3.4829,0;-12.6397,-1.7856,0;3.3183,6.146,0;-11.9633,-2.5291,0;.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;2.8175,5.2805,0;-10.985,-2.3219,0;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;.5007,1.5426,0;-6.7123,-1.2812,0;4.5757,8.3188,0;-14.4192,-3.0491,0;5.3269,7.0212,0;3.0763,8.3236,0;-13.4192,-4.1664,0;-13.9579,-1.6225,0;4.5743,5.7184,0;2.3218,7.0219,0;-11.9471,-3.8557,0;-12.4862,-1.3097,0;-.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;3.2502,5.0301,0;2.3847,5.531,0;-10.8814,-2.8111,0;-11.0886,-1.8327,0;1.8838,4.6654,0;2.7494,4.1646,0;-10.1103,-1.6256,0;-9.9031,-2.6039,0;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 CHEMBL104118_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104118_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104118_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104118_p7.sdf

Formula	C₄₀H₆₀N₈O₆S₂
MW	813.08
InChIKey	OSVARXBLQYUJJF-QTZIIPLZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	116
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	119
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	3
XLogP3	0
XLogP	2.01
logP	4.777
PSA	258.42
MR	230.083
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.51251
PM7_Total_Energy_ev	-9326.90047
PM7_Electronic_Energy_ev	-124270.84494
PM7_Dipole_Debye	12.81429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.779
PM7_LUMO_Energy_ev	-5.655
PM7_COSMO_Area_square_ang	721.91
PM7_COSMO_Volue_cubic_ang	1008.09
PM7_Electron_Affinity_ev	5.655
PM7_Ionization_Energy_ev	12.779
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-9.217
PM7_Electronigativity_ev	9.217
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	11.924914233576642
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-(3-phenylpropanoylamino)ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-(3-phenylpropanoylamino)ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CCC(=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)CCc4ccccc4)(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)CCc1ccccc1)NC(=O)CCc1ccccc1
InChI	1/C40H58N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-18,29-32,37-38,47-48H,7-8,19-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/fC40H60N8O6S2/h41-48H/q+2
InChI_3D	1S/C40H58N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-18,29-32,37-38,47-48H,7-8,19-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/t29-,30-,31+,32+,37-,38-/m1/s1
AuxInfo	1/1/N:29,30,25,26,27,28,35,36,1,2,3,4,5,6,7,8,9,10,31,32,33,34,37,38,11,12,15,16,39,40,19,20,17,18,13,14,21,22,23,24,45,46,43,44,47,48,41,42,51,52,53,54,49,50,55,56/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)(5,6)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;;;s11;s12;s15s31;s16s32;s29;s30;;s37;s17s21;s18s22;s19s21;s20s22;s13s37;s14s38;s17s35;s18s36;s15s39;s16s40;d13;d14;d15;d16;d17;d18;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s41;s42;/rC:4.3253,7.8861,0;-13.9301,-2.9456,0;4.8269,7.021,0;3.3253,7.89,0;-13.2637,-3.6912,0;-13.6231,-1.9938,0;4.3235,6.151,0;2.8218,7.02,0;-12.2803,-3.4829,0;-12.6397,-1.7856,0;3.3183,6.146,0;-11.9633,-2.5291,0;.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;2.8175,5.2805,0;-10.985,-2.3219,0;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;.5007,1.5426,0;-6.7123,-1.2812,0;4.5757,8.3188,0;-14.4192,-3.0491,0;5.3269,7.0212,0;3.0763,8.3236,0;-13.4192,-4.1664,0;-13.9579,-1.6225,0;4.5743,5.7184,0;2.3218,7.0219,0;-11.9471,-3.8557,0;-12.4862,-1.3097,0;-.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;3.2502,5.0301,0;2.3847,5.531,0;-10.8814,-2.8111,0;-11.0886,-1.8327,0;1.8838,4.6654,0;2.7494,4.1646,0;-10.1103,-1.6256,0;-9.9031,-2.6039,0;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	CHEMBL104118_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104118_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104118_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104118_p7.sdf