CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106765_p0 (7167)

Formula C₄₁H₄₇N₅O₅S

MW 721.91

InChIKey RNBNABRBLMLESP-MJFCMENWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 5.4

logP 5.5273

PSA 173.96

MR 207.181

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.60887

PM7_Total_Energy_ev -8255.8311

PM7_Electronic_Energy_ev -105539.71362

PM7_Dipole_Debye 2.83148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 606.61

PM7_COSMO_Volue_cubic_ang 918

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.635692536172215

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

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)NCc5ccccc5)O

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

InChI 1/C41H47N5O5S/c1-41(2)37(39(51)44-32(23-28-15-7-3-8-16-28)33(47)25-34(48)42-26-30-19-11-5-12-20-30)46-40(52-41)36(38(50)43-27-31-21-13-6-14-22-31)45-35(49)24-29-17-9-4-10-18-29/h3-22,32-33,36-37,40,46-47H,23-27H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/f/h42-45H

InChI_3D 1S/C41H47N5O5S/c1-41(2)37(39(51)44-32(23-28-15-7-3-8-16-28)33(47)25-34(48)42-26-30-19-11-5-12-20-30)46-40(52-41)36(38(50)43-27-31-21-13-6-14-22-31)45-35(49)24-29-17-9-4-10-18-29/h3-22,32-33,36-37,40,46-47H,23-27H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t32-,33-,36-,37+,40-/m1/s1

AuxInfo 1/1/N:32,33,2,1,3,4,7,8,5,6,9,10,11,12,15,16,13,14,17,18,19,20,35,34,38,36,37,22,21,23,24,40,41,27,26,39,29,28,25,30,31,44,45,43,46,42,51,49,48,50,47,52/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;s25;;s29;s31;s31;s21s26;s22;s23;s24;s27;s28s30;s35;s38s40;s29s30;s25s40;s27s36;s28s37;s26s39;d25;d26;d27;d28;s41;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s51;/rC:3.8244,7.0206,0;.7821,-6.2128,0;-8.162,-2.4934,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;1.5934,-5.6281,0;-.1323,-5.8079,0;-7.5772,-3.3046,0;-7.757,-1.579,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;1.4892,-4.6283,0;-.2364,-4.8081,0;-6.5774,-3.2005,0;-6.7573,-1.4748,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;.5738,-4.2132,0;-6.1624,-2.285,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;-3.5861,-2.8872,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;.3924,-2.4726,0;-5.1678,-2.1814,0;4.4115,1.3148,0;-2.5915,-2.7836,0;1.814,1.8174,0;-.6022,-2.5763,0;-1.5969,-2.6799,0;1.0014,0,0;-.7059,-1.5817,0;-4.1732,-2.0777,0;3.546,1.8157,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;-3.9936,-3.8004,0;2.6785,.3165,0;-1.4932,-3.6746,0;.5007,1.5426,0;4.0749,7.4533,0;.834,-6.7101,0;-8.6593,-2.5452,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;2.0497,-5.8325,0;-.5366,-6.102,0;-7.7817,-3.7609,0;-8.0512,-1.1746,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;1.8948,-4.3359,0;-.6936,-4.6057,0;-6.2851,-3.6061,0;-6.5548,-1.0176,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;.3405,-1.9753,0;.8897,-2.4208,0;-5.1159,-2.6787,0;-5.2196,-1.684,0;4.1611,.882,0;4.662,1.7476,0;-2.5396,-3.2809,0;-2.6433,-2.2863,0;1.3812,2.0679,0;-.5504,-3.0736,0;-1.6487,-2.1826,0;1.2948,-.4048,0;-1.1625,-1.3779,0;-3.9694,-1.6211,0;3.5465,2.3157,0;2.8148,2.6824,0;-1.898,-3.9681,0;

Duplicates CHEMBL106765_p0;CHEMBL316974_p0;CHEMBL334057_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p0.sdf

Formula	C₄₁H₄₇N₅O₅S
MW	721.91
InChIKey	RNBNABRBLMLESP-MJFCMENWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	5.4
logP	5.5273
PSA	173.96
MR	207.181
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.60887
PM7_Total_Energy_ev	-8255.8311
PM7_Electronic_Energy_ev	-105539.71362
PM7_Dipole_Debye	2.83148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	606.61
PM7_COSMO_Volue_cubic_ang	918
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.635692536172215
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-~{N}-[(1~{R},2~{R})-1-benzyl-4-(benzylamino)-2-hydroxy-4-oxo-butyl]-5,5-dimethyl-thiazolidine-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3NC(C(S3)(C)C)C(=O)NC(Cc4ccccc4)C(CC(=O)NCc5ccccc5)O
Canonical_SMILES	O=C(C[C@H]([C@H](NC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCc1ccccc1)NC(=O)Cc1ccccc1)Cc1ccccc1)O)NCc1ccccc1
InChI	1/C41H47N5O5S/c1-41(2)37(39(51)44-32(23-28-15-7-3-8-16-28)33(47)25-34(48)42-26-30-19-11-5-12-20-30)46-40(52-41)36(38(50)43-27-31-21-13-6-14-22-31)45-35(49)24-29-17-9-4-10-18-29/h3-22,32-33,36-37,40,46-47H,23-27H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/f/h42-45H
InChI_3D	1S/C41H47N5O5S/c1-41(2)37(39(51)44-32(23-28-15-7-3-8-16-28)33(47)25-34(48)42-26-30-19-11-5-12-20-30)46-40(52-41)36(38(50)43-27-31-21-13-6-14-22-31)45-35(49)24-29-17-9-4-10-18-29/h3-22,32-33,36-37,40,46-47H,23-27H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t32-,33-,36-,37+,40-/m1/s1
AuxInfo	1/1/N:32,33,2,1,3,4,7,8,5,6,9,10,11,12,15,16,13,14,17,18,19,20,35,34,38,36,37,22,21,23,24,40,41,27,26,39,29,28,25,30,31,44,45,43,46,42,51,49,48,50,47,52/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;;s25;;s29;s31;s31;s21s26;s22;s23;s24;s27;s28s30;s35;s38s40;s29s30;s25s40;s27s36;s28s37;s26s39;d25;d26;d27;d28;s41;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s51;/rC:3.8244,7.0206,0;.7821,-6.2128,0;-8.162,-2.4934,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;1.5934,-5.6281,0;-.1323,-5.8079,0;-7.5772,-3.3046,0;-7.757,-1.579,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;1.4892,-4.6283,0;-.2364,-4.8081,0;-6.5774,-3.2005,0;-6.7573,-1.4748,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;.5738,-4.2132,0;-6.1624,-2.285,0;5.2771,.8139,0;.1036,-.9946,0;1.8157,3.5495,0;-3.5861,-2.8872,0;2.6795,1.3165,0;;1.3131,.9519,0;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;2.3166,4.415,0;.3924,-2.4726,0;-5.1678,-2.1814,0;4.4115,1.3148,0;-2.5915,-2.7836,0;1.814,1.8174,0;-.6022,-2.5763,0;-1.5969,-2.6799,0;1.0014,0,0;-.7059,-1.5817,0;-4.1732,-2.0777,0;3.546,1.8157,0;2.3148,2.6829,0;1.0168,-1.4022,0;.8157,3.5505,0;-3.9936,-3.8004,0;2.6785,.3165,0;-1.4932,-3.6746,0;.5007,1.5426,0;4.0749,7.4533,0;.834,-6.7101,0;-8.6593,-2.5452,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;2.0497,-5.8325,0;-.5366,-6.102,0;-7.7817,-3.7609,0;-8.0512,-1.1746,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;1.8948,-4.3359,0;-.6936,-4.6057,0;-6.2851,-3.6061,0;-6.5548,-1.0176,0;4.8495,-.442,0;6.153,1.8105,0;-.4893,-.1031,0;1.7695,.7478,0;-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;2.7494,4.1646,0;1.8838,4.6654,0;.3405,-1.9753,0;.8897,-2.4208,0;-5.1159,-2.6787,0;-5.2196,-1.684,0;4.1611,.882,0;4.662,1.7476,0;-2.5396,-3.2809,0;-2.6433,-2.2863,0;1.3812,2.0679,0;-.5504,-3.0736,0;-1.6487,-2.1826,0;1.2948,-.4048,0;-1.1625,-1.3779,0;-3.9694,-1.6211,0;3.5465,2.3157,0;2.8148,2.6824,0;-1.898,-3.9681,0;
Duplicates	CHEMBL106765_p0;CHEMBL316974_p0;CHEMBL334057_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p0.sdf