CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110485 (11328)

Formula C₂₇H₄₀N₂O₆S

MW 520.68

InChIKey LJKDFESTIZWUEI-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 4.5239

PSA 147.1

MR 142.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.89255

PM7_Total_Energy_ev -6179.37866

PM7_Electronic_Energy_ev -67951.38893

PM7_Dipole_Debye 6.55682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 440.06

PM7_COSMO_Volue_cubic_ang 663.69

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -4.994

PM7_Electronigativity_ev 4.994

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 2.9704664125774176

OPENEYE_Name ethyl (2~{S})-2-[[1-[[(2~{R})-2-(2,2-dimethylpropanoylsulfanyl)-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C(C)(C)C)O

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C(C)(C)C)Cc1ccc(cc1)O

InChI 1/C27H40N2O6S/c1-7-35-23(32)20(16-18-10-12-19(30)13-11-18)28-24(33)27(14-8-9-15-27)29-22(31)21(17(2)3)36-25(34)26(4,5)6/h10-13,17,20-21,30H,7-9,14-16H2,1-6H3,(H,28,33)(H,29,31)/f/h28-29H

InChI_3D 1S/C27H40N2O6S/c1-7-35-23(32)20(16-18-10-12-19(30)13-11-18)28-24(33)27(14-8-9-15-27)29-22(31)21(17(2)3)36-25(34)26(4,5)6/h10-13,17,20-21,30H,7-9,14-16H2,1-6H3,(H,28,33)(H,29,31)/t20-,21+/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,23,11,12,1,2,3,4,13,14,22,26,5,6,25,24,8,9,7,10,27,15,28,29,34,31,32,30,33,35,36/E:(2,3)(4,5,6)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;;;s5;s16;s8;s9s22;s17s18s24;s10s19s20s21;s7s25;s8s15;d7;d8;d9;d10;s6;s9s23;s10s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.616,0;-3.8714,-5.9455,0;0,-3.75,0;-2.7439,-8.339,0;-4.0585,-2.215,0;-4.73,-2.9582,0;-3.1435,-2.6217,0;-4.2275,-3.828,0;-3.25,-3.616,0;2.5981,-3.25,0;-4.6526,-8.0406,0;-5.7534,-7.1529,0;-1.6431,-9.2268,0;-3.6317,-9.4398,0;-2.5308,-10.3276,0;0,-1.75,0;1.7321,-3.75,0;-3.7648,-6.9398,0;0,-2.75,0;-4.7591,-7.0463,0;-2.6374,-9.3333,0;-1,-2.75,0;-3.0635,-5.3561,0;-1,-4.4821,0;-4.7857,-5.5406,0;-.866,-4.25,0;-1.9361,-7.7496,0;0,3.0104,0;.866,-4.25,0;-3.6583,-7.9341,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.9207,0;-3.8085,-1.782,0;-5.1346,-3.2519,0;-5.0642,-2.5863,0;-2.9888,-2.1462,0;-2.6545,-2.7262,0;-4.0717,-4.303,0;-4.684,-4.032,0;2.8481,-3.683,0;2.3481,-2.817,0;3.0311,-3,0;-4.1554,-7.9874,0;-5.1497,-8.0939,0;-4.5993,-8.5378,0;-5.7002,-7.65,0;-5.8067,-6.6557,0;-6.2506,-7.2062,0;-1.5898,-9.7239,0;-1.6963,-8.7296,0;-1.1459,-9.1735,0;-3.5784,-9.937,0;-3.685,-8.9427,0;-4.1288,-9.4931,0;-2.0337,-10.2743,0;-3.028,-10.3809,0;-2.4776,-10.8248,0;.5,-1.75,0;-.5,-1.75,0;1.4821,-3.317,0;1.9821,-4.183,0;-3.2677,-6.8865,0;.5,-2.75,0;-4.8124,-6.5492,0;-1.25,-2.317,0;-2.6064,-5.5585,0;-.433,3.2604,0;

Duplicates CHEMBL110485

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110485.sdf

Formula	C₂₇H₄₀N₂O₆S
MW	520.68
InChIKey	LJKDFESTIZWUEI-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	4.5239
PSA	147.1
MR	142.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.89255
PM7_Total_Energy_ev	-6179.37866
PM7_Electronic_Energy_ev	-67951.38893
PM7_Dipole_Debye	6.55682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	440.06
PM7_COSMO_Volue_cubic_ang	663.69
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-4.994
PM7_Electronigativity_ev	4.994
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	2.9704664125774176
OPENEYE_Name	ethyl (2~{S})-2-[[1-[[(2~{R})-2-(2,2-dimethylpropanoylsulfanyl)-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C(C)(C)C)O
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C(C)(C)C)Cc1ccc(cc1)O
InChI	1/C27H40N2O6S/c1-7-35-23(32)20(16-18-10-12-19(30)13-11-18)28-24(33)27(14-8-9-15-27)29-22(31)21(17(2)3)36-25(34)26(4,5)6/h10-13,17,20-21,30H,7-9,14-16H2,1-6H3,(H,28,33)(H,29,31)/f/h28-29H
InChI_3D	1S/C27H40N2O6S/c1-7-35-23(32)20(16-18-10-12-19(30)13-11-18)28-24(33)27(14-8-9-15-27)29-22(31)21(17(2)3)36-25(34)26(4,5)6/h10-13,17,20-21,30H,7-9,14-16H2,1-6H3,(H,28,33)(H,29,31)/t20-,21+/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,23,11,12,1,2,3,4,13,14,22,26,5,6,25,24,8,9,7,10,27,15,28,29,34,31,32,30,33,35,36/E:(2,3)(4,5,6)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;;;s5;s16;s8;s9s22;s17s18s24;s10s19s20s21;s7s25;s8s15;d7;d8;d9;d10;s6;s9s23;s10s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.616,0;-3.8714,-5.9455,0;0,-3.75,0;-2.7439,-8.339,0;-4.0585,-2.215,0;-4.73,-2.9582,0;-3.1435,-2.6217,0;-4.2275,-3.828,0;-3.25,-3.616,0;2.5981,-3.25,0;-4.6526,-8.0406,0;-5.7534,-7.1529,0;-1.6431,-9.2268,0;-3.6317,-9.4398,0;-2.5308,-10.3276,0;0,-1.75,0;1.7321,-3.75,0;-3.7648,-6.9398,0;0,-2.75,0;-4.7591,-7.0463,0;-2.6374,-9.3333,0;-1,-2.75,0;-3.0635,-5.3561,0;-1,-4.4821,0;-4.7857,-5.5406,0;-.866,-4.25,0;-1.9361,-7.7496,0;0,3.0104,0;.866,-4.25,0;-3.6583,-7.9341,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.9207,0;-3.8085,-1.782,0;-5.1346,-3.2519,0;-5.0642,-2.5863,0;-2.9888,-2.1462,0;-2.6545,-2.7262,0;-4.0717,-4.303,0;-4.684,-4.032,0;2.8481,-3.683,0;2.3481,-2.817,0;3.0311,-3,0;-4.1554,-7.9874,0;-5.1497,-8.0939,0;-4.5993,-8.5378,0;-5.7002,-7.65,0;-5.8067,-6.6557,0;-6.2506,-7.2062,0;-1.5898,-9.7239,0;-1.6963,-8.7296,0;-1.1459,-9.1735,0;-3.5784,-9.937,0;-3.685,-8.9427,0;-4.1288,-9.4931,0;-2.0337,-10.2743,0;-3.028,-10.3809,0;-2.4776,-10.8248,0;.5,-1.75,0;-.5,-1.75,0;1.4821,-3.317,0;1.9821,-4.183,0;-3.2677,-6.8865,0;.5,-2.75,0;-4.8124,-6.5492,0;-1.25,-2.317,0;-2.6064,-5.5585,0;-.433,3.2604,0;
Duplicates	CHEMBL110485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110485.sdf