CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106039 (6331)

Formula C₂₈H₄₂N₂O₆S

MW 534.71

InChIKey XTJJLCPVAPRKNN-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 18

Unbranched_Chain 5

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 4.7

logP 4.914

PSA 147.1

MR 147.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.23948

PM7_Total_Energy_ev -6329.3598

PM7_Electronic_Energy_ev -70901.56363

PM7_Dipole_Debye 4.96286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 455.08

PM7_COSMO_Volue_cubic_ang 679.58

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.9182064568151955

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

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

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

InChI 1/C28H42N2O6S/c1-6-7-16-36-25(33)22(17-20-10-12-21(31)13-11-20)29-27(35)28(14-8-9-15-28)30-24(32)23(18(2)3)37-26(34)19(4)5/h10-13,18-19,22-23,31H,6-9,14-17H2,1-5H3,(H,29,35)(H,30,32)/f/h29-30H

InChI_3D 1S/C28H42N2O6S/c1-6-7-16-36-25(33)22(17-20-10-12-21(31)13-11-20)29-27(35)28(14-8-9-15-28)30-24(32)23(18(2)3)37-26(34)19(4)5/h10-13,18-19,22-23,31H,6-9,14-17H2,1-5H3,(H,29,35)(H,30,32)/t22-,23+/m0/s1

AuxInfo 1/1/N:16,19,20,17,18,22,23,11,12,1,2,3,4,13,14,24,21,28,27,5,6,26,25,8,9,10,7,15,29,30,35,32,33,34,31,36,37/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;;s5;s16;s22;s23;s8;s9s21;s10s17s18;s19s20s25;s7s26;s8s15;d7;d8;d9;d10;s6;s9s24;s10s25;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;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.408,-3.8512,0;0,-3,0;-4.8852,-3.5581,0;.6176,-3.7317,0;.3097,-4.6849,0;-.1922,-3.1426,0;-.6948,-4.6846,0;-1,-3.7321,0;4.3301,-1.5,0;-5.986,-4.4459,0;-5.7729,-2.4573,0;-4.1892,-1.756,0;-3.0883,-.8683,0;0,-1,0;3.4641,-2,0;2.5981,-2.5,0;1.7321,-3,0;-3.3014,-2.8569,0;0,-2,0;-5.8795,-3.4516,0;-3.1949,-1.8626,0;-1,-2,0;-2.6001,-4.4406,0;-2.5,-2.866,0;-4.3223,-4.2561,0;-.866,-3.5,0;-4.4803,-4.4725,0;0,3.0104,0;.866,-3.5,0;-4.2957,-2.7503,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0746,-3.9347,0;.8676,-3.2987,0;.2576,-5.1821,0;.7989,-4.7883,0;.1423,-2.771,0;-.5271,-2.7714,0;-1.1841,-4.7872,0;-.6433,-5.1819,0;4.5801,-1.933,0;4.7631,-1.25,0;4.0801,-1.067,0;-5.4889,-4.4992,0;-6.4832,-4.3926,0;-6.0393,-4.9431,0;-6.2701,-2.404,0;-5.2758,-2.5106,0;-5.7196,-1.9601,0;-4.1359,-1.2589,0;-4.2425,-2.2532,0;-4.6863,-1.7027,0;-3.5855,-.815,0;-2.5912,-.9215,0;-3.0351,-.3711,0;.5,-1,0;-.5,-1,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;-2.8043,-2.9101,0;.5,-2,0;-6.3766,-3.3983,0;-2.6977,-1.9158,0;-1.25,-1.567,0;-2.6534,-4.9378,0;-.433,3.2604,0;

Duplicates CHEMBL106039

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106039.sdf

Formula	C₂₈H₄₂N₂O₆S
MW	534.71
InChIKey	XTJJLCPVAPRKNN-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	18
Unbranched_Chain	5
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	4.7
logP	4.914
PSA	147.1
MR	147.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.23948
PM7_Total_Energy_ev	-6329.3598
PM7_Electronic_Energy_ev	-70901.56363
PM7_Dipole_Debye	4.96286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	455.08
PM7_COSMO_Volue_cubic_ang	679.58
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.9182064568151955
OPENEYE_Name	butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-methylpropanoylsulfanyl)butanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C(C)C)O
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C(C)C)Cc1ccc(cc1)O
InChI	1/C28H42N2O6S/c1-6-7-16-36-25(33)22(17-20-10-12-21(31)13-11-20)29-27(35)28(14-8-9-15-28)30-24(32)23(18(2)3)37-26(34)19(4)5/h10-13,18-19,22-23,31H,6-9,14-17H2,1-5H3,(H,29,35)(H,30,32)/f/h29-30H
InChI_3D	1S/C28H42N2O6S/c1-6-7-16-36-25(33)22(17-20-10-12-21(31)13-11-20)29-27(35)28(14-8-9-15-28)30-24(32)23(18(2)3)37-26(34)19(4)5/h10-13,18-19,22-23,31H,6-9,14-17H2,1-5H3,(H,29,35)(H,30,32)/t22-,23+/m0/s1
AuxInfo	1/1/N:16,19,20,17,18,22,23,11,12,1,2,3,4,13,14,24,21,28,27,5,6,26,25,8,9,10,7,15,29,30,35,32,33,34,31,36,37/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;;s5;s16;s22;s23;s8;s9s21;s10s17s18;s19s20s25;s7s26;s8s15;d7;d8;d9;d10;s6;s9s24;s10s25;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;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.408,-3.8512,0;0,-3,0;-4.8852,-3.5581,0;.6176,-3.7317,0;.3097,-4.6849,0;-.1922,-3.1426,0;-.6948,-4.6846,0;-1,-3.7321,0;4.3301,-1.5,0;-5.986,-4.4459,0;-5.7729,-2.4573,0;-4.1892,-1.756,0;-3.0883,-.8683,0;0,-1,0;3.4641,-2,0;2.5981,-2.5,0;1.7321,-3,0;-3.3014,-2.8569,0;0,-2,0;-5.8795,-3.4516,0;-3.1949,-1.8626,0;-1,-2,0;-2.6001,-4.4406,0;-2.5,-2.866,0;-4.3223,-4.2561,0;-.866,-3.5,0;-4.4803,-4.4725,0;0,3.0104,0;.866,-3.5,0;-4.2957,-2.7503,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0746,-3.9347,0;.8676,-3.2987,0;.2576,-5.1821,0;.7989,-4.7883,0;.1423,-2.771,0;-.5271,-2.7714,0;-1.1841,-4.7872,0;-.6433,-5.1819,0;4.5801,-1.933,0;4.7631,-1.25,0;4.0801,-1.067,0;-5.4889,-4.4992,0;-6.4832,-4.3926,0;-6.0393,-4.9431,0;-6.2701,-2.404,0;-5.2758,-2.5106,0;-5.7196,-1.9601,0;-4.1359,-1.2589,0;-4.2425,-2.2532,0;-4.6863,-1.7027,0;-3.5855,-.815,0;-2.5912,-.9215,0;-3.0351,-.3711,0;.5,-1,0;-.5,-1,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;-2.8043,-2.9101,0;.5,-2,0;-6.3766,-3.3983,0;-2.6977,-1.9158,0;-1.25,-1.567,0;-2.6534,-4.9378,0;-.433,3.2604,0;
Duplicates	CHEMBL106039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106039.sdf