CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106765_p7 (7168)

Formula C₄₁H₄₈N₅O₅S

MW 722.92

InChIKey RNBNABRBLMLESP-MLPMYUEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 5.06

logP 5.7415

PSA 178.54

MR 208.144

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.49947

PM7_Total_Energy_ev -8263.20241

PM7_Electronic_Energy_ev -105999.05106

PM7_Dipole_Debye 4.6951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.429

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 602.91

PM7_COSMO_Volue_cubic_ang 929.31

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 11.429

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -7.614

PM7_Electronigativity_ev 7.614

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 7.598033551769332

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-thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(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]1[NH2+][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)/p+1/fC41H48N5O5S/h42-46H/q+1

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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:3.8244,7.0206,0;.8599,-6.9588,0;-8.0842,-3.2393,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;1.6711,-6.374,0;-.0545,-6.5539,0;-7.4995,-4.0506,0;-7.6793,-2.3249,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;1.5669,-5.3742,0;-.1587,-5.5541,0;-6.4997,-3.9464,0;-6.6795,-2.2208,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;.6515,-4.9592,0;-6.0846,-3.031,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;-3.5083,-3.6332,0;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;.4701,-3.2186,0;-5.09,-2.9273,0;4.4115,1.3148,0;-2.5137,-3.5296,0;1.814,1.8174,0;-.5245,-3.3223,0;-1.5191,-3.4259,0;1.0014,0,0;-.6282,-2.3276,0;-4.0954,-2.8237,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;-3.9159,-4.5464,0;2.6785,.3165,0;-1.4155,-4.4205,0;.5007,1.5426,0;4.0749,7.4533,0;.9117,-7.4561,0;-8.5815,-3.2912,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;2.1274,-6.5785,0;-.4589,-6.848,0;-7.7039,-4.5069,0;-7.9734,-1.9206,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;1.9726,-5.0819,0;-.6159,-5.3516,0;-6.2074,-4.352,0;-6.4771,-1.7636,0;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;.4183,-2.7213,0;.9674,-3.1668,0;-5.0382,-3.4246,0;-5.1419,-2.43,0;4.1611,.882,0;4.662,1.7476,0;-2.4619,-4.0269,0;-2.5656,-3.0322,0;1.3812,2.0679,0;-.4727,-3.8196,0;-1.5709,-2.9286,0;1.4903,-.1047,0;-1.0847,-2.1239,0;-3.8916,-2.3671,0;3.5465,2.3157,0;2.8148,2.6824,0;-1.8202,-4.7141,0;.9488,-.4972,0;

Duplicates CHEMBL106765_p7;CHEMBL316974_p7;CHEMBL334057_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p7.sdf

Formula	C₄₁H₄₈N₅O₅S
MW	722.92
InChIKey	RNBNABRBLMLESP-MLPMYUEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	5.06
logP	5.7415
PSA	178.54
MR	208.144
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.49947
PM7_Total_Energy_ev	-8263.20241
PM7_Electronic_Energy_ev	-105999.05106
PM7_Dipole_Debye	4.6951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.429
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	602.91
PM7_COSMO_Volue_cubic_ang	929.31
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	11.429
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-7.614
PM7_Electronigativity_ev	7.614
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	7.598033551769332
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-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NCc2ccccc2)C3[NH2+]C(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]1[NH2+][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)/p+1/fC41H48N5O5S/h42-46H/q+1
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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:3.8244,7.0206,0;.8599,-6.9588,0;-8.0842,-3.2393,0;7.0171,-.193,0;4.3261,6.1555,0;2.8244,7.0245,0;1.6711,-6.374,0;-.0545,-6.5539,0;-7.4995,-4.0506,0;-7.6793,-2.3249,0;6.152,-.6947,0;7.021,.807,0;3.8226,5.2854,0;2.3209,6.1544,0;1.5669,-5.3742,0;-.1587,-5.5541,0;-6.4997,-3.9464,0;-6.6795,-2.2208,0;5.282,-.1912,0;6.151,1.3105,0;2.8175,5.2805,0;.6515,-4.9592,0;-6.0846,-3.031,0;5.2771,.8139,0;.1814,-1.7406,0;1.8157,3.5495,0;-3.5083,-3.6332,0;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;.4701,-3.2186,0;-5.09,-2.9273,0;4.4115,1.3148,0;-2.5137,-3.5296,0;1.814,1.8174,0;-.5245,-3.3223,0;-1.5191,-3.4259,0;1.0014,0,0;-.6282,-2.3276,0;-4.0954,-2.8237,0;3.546,1.8157,0;2.3148,2.6829,0;1.0946,-2.1481,0;.8157,3.5505,0;-3.9159,-4.5464,0;2.6785,.3165,0;-1.4155,-4.4205,0;.5007,1.5426,0;4.0749,7.4533,0;.9117,-7.4561,0;-8.5815,-3.2912,0;7.4499,-.4435,0;4.8261,6.1557,0;2.5755,7.4581,0;2.1274,-6.5785,0;-.4589,-6.848,0;-7.7039,-4.5069,0;-7.9734,-1.9206,0;6.1522,-1.1947,0;7.4546,1.0559,0;4.0734,4.8529,0;1.8209,6.1564,0;1.9726,-5.0819,0;-.6159,-5.3516,0;-6.2074,-4.352,0;-6.4771,-1.7636,0;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;.4183,-2.7213,0;.9674,-3.1668,0;-5.0382,-3.4246,0;-5.1419,-2.43,0;4.1611,.882,0;4.662,1.7476,0;-2.4619,-4.0269,0;-2.5656,-3.0322,0;1.3812,2.0679,0;-.4727,-3.8196,0;-1.5709,-2.9286,0;1.4903,-.1047,0;-1.0847,-2.1239,0;-3.8916,-2.3671,0;3.5465,2.3157,0;2.8148,2.6824,0;-1.8202,-4.7141,0;.9488,-.4972,0;
Duplicates	CHEMBL106765_p7;CHEMBL316974_p7;CHEMBL334057_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106765_p7.sdf