CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105695_p7 (5912)

Formula C₃₄H₄₈N₈O₆S₂

MW 728.92

InChIKey IDHURSFRXZMVBL-HLXXOGTENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.03

logP 3.314

PSA 286.4

MR 201.052

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.85688

PM7_Total_Energy_ev -8427.3926

PM7_Electronic_Energy_ev -111527.21242

PM7_Dipole_Debye 4.28542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.836

PM7_LUMO_Energy_ev -6.003

PM7_COSMO_Area_square_ang 551.46

PM7_COSMO_Volue_cubic_ang 879.48

PM7_Electron_Affinity_ev 6.003

PM7_Ionization_Energy_ev 13.836

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -9.9195

PM7_Electronigativity_ev 9.9195

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 12.561787342014554

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)N)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)N)NC(=O)Cc4ccccc4)(C)C

Canonical_SMILES O=C([C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)N)NC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)N)NC(=O)Cc1ccccc1

InChI 1/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/p+2/fC34H48N8O6S2/h37-42H,35-36H2/q+2

InChI_3D 1S/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(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:25,26,27,28,1,2,3,4,5,6,7,8,9,10,31,32,29,30,11,12,15,16,33,34,19,20,17,18,13,14,21,22,23,24,37,38,39,40,41,42,35,36,45,46,47,48,43,44,49,50/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;s11s15;s12s16;;s31;s17s21;s18s22;s19s21;s20s22;s17;s18;s13s31;s14s32;s15s33;s16s34;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;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s40;s41;s42;s35;s36;/rC:3.8244,7.0206,0;4.0889,-12.2284,0;4.3261,6.1555,0;2.8244,7.0245,0;4.4014,-11.2785,0;3.1112,-12.4384,0;3.8226,5.2854,0;2.3209,6.1544,0;3.7294,-10.5309,0;2.4391,-11.6909,0;2.8175,5.2805,0;2.7448,-10.7334,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;1.4077,-9.2461,0;2.6795,1.3165,0;1.7925,-6.883,0;;-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;2.3166,4.415,0;2.0763,-9.9897,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0489,-7.5516,0;1.0014,0,0;-.1209,-5.9407,0;3.546,1.8157,0;2.7434,-7.1928,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.3148,2.6829,0;1.7174,-8.2952,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;.4294,-9.4532,0;2.6785,.3165,0;1.5854,-5.9047,0;.5007,1.5426,0;-.2928,-7.5534,0;4.0749,7.4533,0;4.4232,-12.6002,0;4.8261,6.1557,0;2.5755,7.4581,0;4.8907,-11.1756,0;2.957,-12.9141,0;4.0734,4.8529,0;1.8209,6.1564,0;3.8857,-10.056,0;1.9503,-11.7959,0;-.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;2.7494,4.1646,0;1.8838,4.6654,0;2.4481,-9.6554,0;1.7044,-10.324,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;.6771,-7.8859,0;1.4903,-.1047,0;.3359,-5.7375,0;3.5465,2.3157,0;3.9788,1.5652,0;3.1152,-6.8585,0;2.8469,-7.6819,0;-1.1625,-1.3779,0;.0616,-4.7693,0;2.8148,2.6824,0;2.2066,-8.1916,0;.9488,-.4972,0;-.275,-5.4651,0;

Duplicates CHEMBL105695_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105695_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105695_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105695_p7.sdf

Formula	C₃₄H₄₈N₈O₆S₂
MW	728.92
InChIKey	IDHURSFRXZMVBL-HLXXOGTENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.03
logP	3.314
PSA	286.4
MR	201.052
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.85688
PM7_Total_Energy_ev	-8427.3926
PM7_Electronic_Energy_ev	-111527.21242
PM7_Dipole_Debye	4.28542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.836
PM7_LUMO_Energy_ev	-6.003
PM7_COSMO_Area_square_ang	551.46
PM7_COSMO_Volue_cubic_ang	879.48
PM7_Electron_Affinity_ev	6.003
PM7_Ionization_Energy_ev	13.836
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-9.9195
PM7_Electronigativity_ev	9.9195
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	12.561787342014554
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-amino-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-amino-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)N)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)N)NC(=O)Cc4ccccc4)(C)C
Canonical_SMILES	O=C([C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)N)NC(=O)Cc1ccccc1)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)N)NC(=O)Cc1ccccc1
InChI	1/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/p+2/fC34H48N8O6S2/h37-42H,35-36H2/q+2
InChI_3D	1S/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(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:25,26,27,28,1,2,3,4,5,6,7,8,9,10,31,32,29,30,11,12,15,16,33,34,19,20,17,18,13,14,21,22,23,24,37,38,39,40,41,42,35,36,45,46,47,48,43,44,49,50/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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s13;s14;;;s19;s20;s23;s23;s24;s24;s11s15;s12s16;;s31;s17s21;s18s22;s19s21;s20s22;s17;s18;s13s31;s14s32;s15s33;s16s34;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;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s40;s41;s42;s35;s36;/rC:3.8244,7.0206,0;4.0889,-12.2284,0;4.3261,6.1555,0;2.8244,7.0245,0;4.4014,-11.2785,0;3.1112,-12.4384,0;3.8226,5.2854,0;2.3209,6.1544,0;3.7294,-10.5309,0;2.4391,-11.6909,0;2.8175,5.2805,0;2.7448,-10.7334,0;.1036,-.9946,0;-1.2045,-5.1526,0;1.8157,3.5495,0;1.4077,-9.2461,0;2.6795,1.3165,0;1.7925,-6.883,0;;-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;2.3166,4.415,0;2.0763,-9.9897,0;-.6022,-2.5763,0;-.4986,-3.5709,0;1.814,1.8174,0;1.0489,-7.5516,0;1.0014,0,0;-.1209,-5.9407,0;3.546,1.8157,0;2.7434,-7.1928,0;-.7059,-1.5817,0;-.3949,-4.5655,0;2.3148,2.6829,0;1.7174,-8.2952,0;1.0168,-1.4022,0;-2.1177,-4.745,0;.8157,3.5505,0;.4294,-9.4532,0;2.6785,.3165,0;1.5854,-5.9047,0;.5007,1.5426,0;-.2928,-7.5534,0;4.0749,7.4533,0;4.4232,-12.6002,0;4.8261,6.1557,0;2.5755,7.4581,0;4.8907,-11.1756,0;2.957,-12.9141,0;4.0734,4.8529,0;1.8209,6.1564,0;3.8857,-10.056,0;1.9503,-11.7959,0;-.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;2.7494,4.1646,0;1.8838,4.6654,0;2.4481,-9.6554,0;1.7044,-10.324,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.9959,-3.6227,0;-.0013,-3.5191,0;1.3812,2.0679,0;.6771,-7.8859,0;1.4903,-.1047,0;.3359,-5.7375,0;3.5465,2.3157,0;3.9788,1.5652,0;3.1152,-6.8585,0;2.8469,-7.6819,0;-1.1625,-1.3779,0;.0616,-4.7693,0;2.8148,2.6824,0;2.2066,-8.1916,0;.9488,-.4972,0;-.275,-5.4651,0;
Duplicates	CHEMBL105695_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105695_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105695_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105695_p7.sdf