CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102664_p0 (2802)

Formula C₄₈H₅₈N₈O₆S₂

MW 907.16

InChIKey RSEVSRUJHNNIBW-HOYGJPRKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 64

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 25

Unbranched_Chain 4

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 5.1

logP 5.929

PSA 249.26

MR 257.904

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.48063

PM7_Total_Energy_ev -10295.62519

PM7_Electronic_Energy_ev -147577.92297

PM7_Dipole_Debye 4.4708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 740.44

PM7_COSMO_Volue_cubic_ang 1114.1

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.783907399271997

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NCCNC(=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)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)Cc1ccccc1

InChI 1/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/f/h49-54H

InChI_3D 1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1

AuxInfo 1/1/N:37,38,39,40,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,45,46,41,42,43,44,21,22,23,24,27,28,47,48,31,32,29,30,25,26,33,34,35,36,51,52,53,54,55,56,49,50,59,60,61,62,57,58,63,64/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)(57,58)(59,60)(61,62)(63,64)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s33;s30s34;s31s33;s32s34;s25s45;s26s46;s29s43;s30s44;s27s47;s28s48;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;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:3.8244,7.0206,0;4.0889,-12.2284,0;7.0171,-.193,0;5.7257,-4.5115,0;4.3261,6.1555,0;2.8244,7.0245,0;4.4014,-11.2785,0;3.1112,-12.4384,0;6.152,-.6947,0;7.021,.807,0;4.7758,-4.199,0;5.9357,-5.4893,0;3.8226,5.2854,0;2.3209,6.1544,0;3.7294,-10.5309,0;2.4391,-11.6909,0;5.282,-.1912,0;6.151,1.3105,0;4.0282,-4.8711,0;5.1882,-6.1613,0;2.8175,5.2805,0;2.7448,-10.7334,0;5.2771,.8139,0;4.2307,-5.8556,0;.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;4.4115,1.3148,0;3.487,-6.5242,0;-.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;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;2.7434,-7.1928,0;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;7.4499,-.4435,0;6.0975,-4.1773,0;4.8261,6.1557,0;2.5755,7.4581,0;4.8907,-11.1756,0;2.957,-12.9141,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.6729,-3.7097,0;6.4114,-5.6435,0;4.0734,4.8529,0;1.8209,6.1564,0;3.8857,-10.056,0;1.9503,-11.7959,0;4.8495,-.442,0;6.153,1.8105,0;3.5533,-4.7148,0;5.2932,-6.6502,0;-.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;4.1611,.882,0;4.662,1.7476,0;3.1527,-6.1524,0;3.8213,-6.896,0;-.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;1.2948,-.4048,0;.0827,-5.4841,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;2.8469,-7.6819,0;2.8148,2.6824,0;2.2066,-8.1916,0;

Duplicates CHEMBL102664_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102664_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102664_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102664_p0.sdf

Formula	C₄₈H₅₈N₈O₆S₂
MW	907.16
InChIKey	RSEVSRUJHNNIBW-HOYGJPRKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	64
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	25
Unbranched_Chain	4
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	5.1
logP	5.929
PSA	249.26
MR	257.904
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.48063
PM7_Total_Energy_ev	-10295.62519
PM7_Electronic_Energy_ev	-147577.92297
PM7_Dipole_Debye	4.4708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	740.44
PM7_COSMO_Volue_cubic_ang	1114.1
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.783907399271997
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NCCNC(=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)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)Cc1ccccc1
InChI	1/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/f/h49-54H
InChI_3D	1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
AuxInfo	1/1/N:37,38,39,40,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,45,46,41,42,43,44,21,22,23,24,27,28,47,48,31,32,29,30,25,26,33,34,35,36,51,52,53,54,55,56,49,50,59,60,61,62,57,58,63,64/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)(57,58)(59,60)(61,62)(63,64)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29s33;s30s34;s31s33;s32s34;s25s45;s26s46;s29s43;s30s44;s27s47;s28s48;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;s48;s49;s50;s51;s52;s53;s54;s55;s56;/rC:3.8244,7.0206,0;4.0889,-12.2284,0;7.0171,-.193,0;5.7257,-4.5115,0;4.3261,6.1555,0;2.8244,7.0245,0;4.4014,-11.2785,0;3.1112,-12.4384,0;6.152,-.6947,0;7.021,.807,0;4.7758,-4.199,0;5.9357,-5.4893,0;3.8226,5.2854,0;2.3209,6.1544,0;3.7294,-10.5309,0;2.4391,-11.6909,0;5.282,-.1912,0;6.151,1.3105,0;4.0282,-4.8711,0;5.1882,-6.1613,0;2.8175,5.2805,0;2.7448,-10.7334,0;5.2771,.8139,0;4.2307,-5.8556,0;.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;4.4115,1.3148,0;3.487,-6.5242,0;-.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;-.7059,-1.5817,0;-.3949,-4.5655,0;3.546,1.8157,0;2.7434,-7.1928,0;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;7.4499,-.4435,0;6.0975,-4.1773,0;4.8261,6.1557,0;2.5755,7.4581,0;4.8907,-11.1756,0;2.957,-12.9141,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.6729,-3.7097,0;6.4114,-5.6435,0;4.0734,4.8529,0;1.8209,6.1564,0;3.8857,-10.056,0;1.9503,-11.7959,0;4.8495,-.442,0;6.153,1.8105,0;3.5533,-4.7148,0;5.2932,-6.6502,0;-.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;4.1611,.882,0;4.662,1.7476,0;3.1527,-6.1524,0;3.8213,-6.896,0;-.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;1.2948,-.4048,0;.0827,-5.4841,0;-1.1625,-1.3779,0;.0616,-4.7693,0;3.5465,2.3157,0;2.8469,-7.6819,0;2.8148,2.6824,0;2.2066,-8.1916,0;
Duplicates	CHEMBL102664_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102664_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102664_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102664_p0.sdf