CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104509_s0_p0 (4687)

Formula C₄₉H₆₀N₈O₆S₂

MW 921.18

InChIKey XMIJDZJXXSLMTK-RBFQMTFUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 65

Number_Rings 6

Number_Bonds 130

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 4

XLogP3 0

XLogP 5.6

logP 6.3191

PSA 249.26

MR 262.711

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.51233

PM7_Total_Energy_ev -10445.43274

PM7_Electronic_Energy_ev -154808.93916

PM7_Dipole_Debye 7.21239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 704.98

PM7_COSMO_Volue_cubic_ang 1179.2

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.52104213821334

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NCCCNC(=O)C4C(SC(N4)C(C(=O)NCc5ccccc5)NC(=O)Cc6ccccc6)(C)C

Canonical_SMILES O=C(N[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)Cc1ccccc1

InChI 1/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/f/h50-55H

InChI_3D 1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39+,40-,41-,46+,47+/m0/s1

AuxInfo 1/1/N:37,38,39,40,1,2,3,4,5,6,7,8,9,10,11,12,45,13,14,15,16,17,18,19,20,46,47,41,42,43,44,21,22,23,24,27,28,48,49,31,32,29,30,25,26,33,34,35,36,52,53,54,55,56,57,50,51,60,61,62,63,58,59,64,65/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;s25;s26;;;s31;s32;s35;s35;s36;s36;s21s27;s22s28;s23;s24;;s45;s45;s29s33;s30s34;s31s33;s32s34;s25s46;s26s47;s29s43;s30s44;s27s48;s28s49;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;s19;s20;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:3.8244,7.0206,0;4.2703,-13.969,0;7.0171,-.193,0;5.9071,-6.2521,0;4.3261,6.1555,0;2.8244,7.0245,0;4.5828,-13.019,0;3.2926,-14.179,0;6.152,-.6947,0;7.021,.807,0;4.9571,-5.9396,0;6.1171,-7.2298,0;3.8226,5.2854,0;2.3209,6.1544,0;3.9108,-12.2715,0;2.6205,-13.4315,0;5.282,-.1912,0;6.151,1.3105,0;4.2096,-6.6116,0;5.3696,-7.9019,0;2.8175,5.2805,0;2.9262,-12.4739,0;5.2771,.8139,0;4.4121,-7.5962,0;.1036,-.9946,0;-1.1008,-6.1472,0;1.8157,3.5495,0;1.5891,-10.9866,0;2.6795,1.3165,0;1.9739,-8.6236,0;;-.9194,-7.8878,0;1.3131,.9519,0;.5617,-8.5485,0;-.3065,.9519,0;-1.0231,-8.8824,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.7344,-8.5166,0;-1.3351,-9.8325,0;2.3166,4.415,0;2.2577,-11.7303,0;4.4115,1.3148,0;3.6684,-8.2648,0;-.4986,-3.5709,0;-.6022,-2.5763,0;-.3949,-4.5655,0;1.814,1.8174,0;1.2303,-9.2921,0;1.0014,0,0;.0604,-7.6813,0;-.7059,-1.5817,0;-.2913,-5.5601,0;3.546,1.8157,0;2.9247,-8.9333,0;2.3148,2.6829,0;1.8988,-10.0358,0;1.0168,-1.4022,0;-2.014,-5.7397,0;.8157,3.5505,0;.6108,-11.1938,0;2.6785,.3165,0;1.7668,-7.6453,0;.5007,1.5426,0;-.1115,-9.294,0;4.0749,7.4533,0;4.6046,-14.3408,0;7.4499,-.4435,0;6.2789,-5.9178,0;4.8261,6.1557,0;2.5755,7.4581,0;5.0721,-12.9162,0;3.1384,-14.6546,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.8543,-5.4503,0;6.5927,-7.384,0;4.0734,4.8529,0;1.8209,6.1564,0;4.067,-11.7966,0;2.1317,-13.5365,0;4.8495,-.442,0;6.153,1.8105,0;3.7347,-6.4554,0;5.4746,-8.3907,0;-.4893,-.1031,0;-1.4194,-7.8878,0;1.7695,.7478,0;.9662,-8.2547,0;-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;-2.6299,-8.0277,0;-2.839,-9.0056,0;-3.2234,-8.4121,0;-1.8102,-9.6765,0;-.8601,-9.9885,0;-1.4911,-10.3075,0;2.7494,4.1646,0;1.8838,4.6654,0;2.6295,-11.396,0;1.8858,-12.0646,0;4.1611,.882,0;4.662,1.7476,0;3.3341,-7.8929,0;4.0027,-8.6366,0;-.9959,-3.6227,0;-.0013,-3.5191,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.8923,-4.6173,0;.1024,-4.5137,0;1.3812,2.0679,0;.8584,-9.6264,0;1.2948,-.4048,0;.2641,-7.2247,0;-1.1625,-1.3779,0;.1653,-5.7639,0;3.5465,2.3157,0;3.0283,-9.4225,0;2.8148,2.6824,0;2.388,-9.9322,0;

Duplicates CHEMBL104509_s0_p0;CHEMBL318844_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p0.sdf

Formula	C₄₉H₆₀N₈O₆S₂
MW	921.18
InChIKey	XMIJDZJXXSLMTK-RBFQMTFUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	65
Number_Rings	6
Number_Bonds	130
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	4
XLogP3	0
XLogP	5.6
logP	6.3191
PSA	249.26
MR	262.711
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.51233
PM7_Total_Energy_ev	-10445.43274
PM7_Electronic_Energy_ev	-154808.93916
PM7_Dipole_Debye	7.21239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	704.98
PM7_COSMO_Volue_cubic_ang	1179.2
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.52104213821334
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[3-[[(2~{R},4~{S})-2-[(1~{S})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]propyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NCCCNC(=O)C4C(SC(N4)C(C(=O)NCc5ccccc5)NC(=O)Cc6ccccc6)(C)C
Canonical_SMILES	O=C(N[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)Cc1ccccc1
InChI	1/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/f/h50-55H
InChI_3D	1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39+,40-,41-,46+,47+/m0/s1
AuxInfo	1/1/N:37,38,39,40,1,2,3,4,5,6,7,8,9,10,11,12,45,13,14,15,16,17,18,19,20,46,47,41,42,43,44,21,22,23,24,27,28,48,49,31,32,29,30,25,26,33,34,35,36,52,53,54,55,56,57,50,51,60,61,62,63,58,59,64,65/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(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)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;;;s25;s26;;;s31;s32;s35;s35;s36;s36;s21s27;s22s28;s23;s24;;s45;s45;s29s33;s30s34;s31s33;s32s34;s25s46;s26s47;s29s43;s30s44;s27s48;s28s49;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;s19;s20;s31;s32;s33;s34;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:3.8244,7.0206,0;4.2703,-13.969,0;7.0171,-.193,0;5.9071,-6.2521,0;4.3261,6.1555,0;2.8244,7.0245,0;4.5828,-13.019,0;3.2926,-14.179,0;6.152,-.6947,0;7.021,.807,0;4.9571,-5.9396,0;6.1171,-7.2298,0;3.8226,5.2854,0;2.3209,6.1544,0;3.9108,-12.2715,0;2.6205,-13.4315,0;5.282,-.1912,0;6.151,1.3105,0;4.2096,-6.6116,0;5.3696,-7.9019,0;2.8175,5.2805,0;2.9262,-12.4739,0;5.2771,.8139,0;4.4121,-7.5962,0;.1036,-.9946,0;-1.1008,-6.1472,0;1.8157,3.5495,0;1.5891,-10.9866,0;2.6795,1.3165,0;1.9739,-8.6236,0;;-.9194,-7.8878,0;1.3131,.9519,0;.5617,-8.5485,0;-.3065,.9519,0;-1.0231,-8.8824,0;-1.9057,.2411,0;-.8077,1.8172,0;-2.7344,-8.5166,0;-1.3351,-9.8325,0;2.3166,4.415,0;2.2577,-11.7303,0;4.4115,1.3148,0;3.6684,-8.2648,0;-.4986,-3.5709,0;-.6022,-2.5763,0;-.3949,-4.5655,0;1.814,1.8174,0;1.2303,-9.2921,0;1.0014,0,0;.0604,-7.6813,0;-.7059,-1.5817,0;-.2913,-5.5601,0;3.546,1.8157,0;2.9247,-8.9333,0;2.3148,2.6829,0;1.8988,-10.0358,0;1.0168,-1.4022,0;-2.014,-5.7397,0;.8157,3.5505,0;.6108,-11.1938,0;2.6785,.3165,0;1.7668,-7.6453,0;.5007,1.5426,0;-.1115,-9.294,0;4.0749,7.4533,0;4.6046,-14.3408,0;7.4499,-.4435,0;6.2789,-5.9178,0;4.8261,6.1557,0;2.5755,7.4581,0;5.0721,-12.9162,0;3.1384,-14.6546,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.8543,-5.4503,0;6.5927,-7.384,0;4.0734,4.8529,0;1.8209,6.1564,0;4.067,-11.7966,0;2.1317,-13.5365,0;4.8495,-.442,0;6.153,1.8105,0;3.7347,-6.4554,0;5.4746,-8.3907,0;-.4893,-.1031,0;-1.4194,-7.8878,0;1.7695,.7478,0;.9662,-8.2547,0;-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;-2.6299,-8.0277,0;-2.839,-9.0056,0;-3.2234,-8.4121,0;-1.8102,-9.6765,0;-.8601,-9.9885,0;-1.4911,-10.3075,0;2.7494,4.1646,0;1.8838,4.6654,0;2.6295,-11.396,0;1.8858,-12.0646,0;4.1611,.882,0;4.662,1.7476,0;3.3341,-7.8929,0;4.0027,-8.6366,0;-.9959,-3.6227,0;-.0013,-3.5191,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-.8923,-4.6173,0;.1024,-4.5137,0;1.3812,2.0679,0;.8584,-9.6264,0;1.2948,-.4048,0;.2641,-7.2247,0;-1.1625,-1.3779,0;.1653,-5.7639,0;3.5465,2.3157,0;3.0283,-9.4225,0;2.8148,2.6824,0;2.388,-9.9322,0;
Duplicates	CHEMBL104509_s0_p0;CHEMBL318844_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104509_s0_p0.sdf