CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109065 (9718)

Formula C₂₉H₃₆N₂O₆S

MW 540.67

InChIKey JEMXVVVTBURMEG-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 2

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 4.23

logP 4.678

PSA 147.1

MR 147.833

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.72665

PM7_Total_Energy_ev -6370.12261

PM7_Electronic_Energy_ev -69949.90117

PM7_Dipole_Debye 6.37233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 453.37

PM7_COSMO_Volue_cubic_ang 675.64

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.0816189285283837

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

SMILES c1ccc(cc1)COC(=O)C(Cc2ccc(cc2)O)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C

Canonical_SMILES CC([C@H](C(=O)NC1(CCCC1)C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1ccc(cc1)O)SC(=O)C)C

InChI 1/C29H36N2O6S/c1-19(2)25(38-20(3)32)26(34)31-29(15-7-8-16-29)28(36)30-24(17-21-11-13-23(33)14-12-21)27(35)37-18-22-9-5-4-6-10-22/h4-6,9-14,19,24-25,33H,7-8,15-18H2,1-3H3,(H,30,36)(H,31,34)/f/h30-31H

InChI_3D 1S/C29H36N2O6S/c1-19(2)25(38-20(3)32)26(34)31-29(15-7-8-16-29)28(36)30-24(17-21-11-13-23(33)14-12-21)27(35)37-18-22-9-5-4-6-10-22/h4-6,9-14,19,24-25,33H,7-8,15-18H2,1-3H3,(H,30,36)(H,31,34)/t24-,25+/m0/s1

AuxInfo 1/1/N:23,24,22,1,2,3,17,18,4,5,6,7,8,9,19,20,25,26,29,16,10,11,12,28,27,14,15,13,21,30,31,35,36,33,34,32,37,38/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s17;s17;s18;s13s19s20;s16;;;s10;s11;s14;s15s25;s23s24s27;s13s28;s14s21;d13;d14;d15;d16;s12;s15s26;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3287,3.5129,0;3.4612,2.0104,0;5.1992,3.0103,0;4.3317,1.5078,0;3.4641,3.0104,0;0,2.0104,0;5.2052,2.0052,0;1.732,5.7425,0;-.1759,6.7276,0;.866,4.5104,0;-1.2748,8.8547,0;3.8497,6.6082,0;3.5417,7.5613,0;3.0399,6.019,0;2.5373,7.561,0;2.232,6.6085,0;-.8699,9.769,0;-2.4095,6.623,0;-2.919,7.9423,0;2.5981,3.5104,0;0,3.0104,0;-1.0903,7.1325,0;1.7321,4.0104,0;-2.0047,7.5374,0;2.232,4.8764,0;.6319,7.317,0;.732,5.7425,0;-.0694,5.7333,0;.866,5.5104,0;-2.2691,8.7481,0;6.0712,1.5052,0;0,4.0104,0;-.6854,8.0469,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.328,4.0129,0;3.0278,1.761,0;5.6315,3.2616,0;4.3303,1.0078,0;4.3066,6.8111,0;4.0996,6.1751,0;3.4897,8.0586,0;4.0309,7.6647,0;3.3744,5.6474,0;2.7049,5.6478,0;2.0479,7.6636,0;2.5888,8.0584,0;-1.3271,9.9715,0;-.4128,9.5666,0;-.6675,10.2262,0;-2.8667,6.8254,0;-1.9524,6.4206,0;-2.612,6.1658,0;-3.1215,7.4851,0;-2.7166,8.3994,0;-3.3762,8.1447,0;2.3481,3.0774,0;2.8481,3.9434,0;.5,3.0104,0;-.5,3.0104,0;-1.2927,6.6753,0;1.4821,3.5774,0;-1.8022,7.9946,0;2.732,4.8764,0;.5786,7.8142,0;6.5042,1.7552,0;

Duplicates CHEMBL109065

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109065.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109065.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109065.sdf

Formula	C₂₉H₃₆N₂O₆S
MW	540.67
InChIKey	JEMXVVVTBURMEG-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	2
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	4.23
logP	4.678
PSA	147.1
MR	147.833
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.72665
PM7_Total_Energy_ev	-6370.12261
PM7_Electronic_Energy_ev	-69949.90117
PM7_Dipole_Debye	6.37233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	453.37
PM7_COSMO_Volue_cubic_ang	675.64
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.0816189285283837
OPENEYE_Name	benzyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1ccc(cc1)COC(=O)C(Cc2ccc(cc2)O)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C
Canonical_SMILES	CC([C@H](C(=O)NC1(CCCC1)C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1ccc(cc1)O)SC(=O)C)C
InChI	1/C29H36N2O6S/c1-19(2)25(38-20(3)32)26(34)31-29(15-7-8-16-29)28(36)30-24(17-21-11-13-23(33)14-12-21)27(35)37-18-22-9-5-4-6-10-22/h4-6,9-14,19,24-25,33H,7-8,15-18H2,1-3H3,(H,30,36)(H,31,34)/f/h30-31H
InChI_3D	1S/C29H36N2O6S/c1-19(2)25(38-20(3)32)26(34)31-29(15-7-8-16-29)28(36)30-24(17-21-11-13-23(33)14-12-21)27(35)37-18-22-9-5-4-6-10-22/h4-6,9-14,19,24-25,33H,7-8,15-18H2,1-3H3,(H,30,36)(H,31,34)/t24-,25+/m0/s1
AuxInfo	1/1/N:23,24,22,1,2,3,17,18,4,5,6,7,8,9,19,20,25,26,29,16,10,11,12,28,27,14,15,13,21,30,31,35,36,33,34,32,37,38/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s17;s17;s18;s13s19s20;s16;;;s10;s11;s14;s15s25;s23s24s27;s13s28;s14s21;d13;d14;d15;d16;s12;s15s26;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3287,3.5129,0;3.4612,2.0104,0;5.1992,3.0103,0;4.3317,1.5078,0;3.4641,3.0104,0;0,2.0104,0;5.2052,2.0052,0;1.732,5.7425,0;-.1759,6.7276,0;.866,4.5104,0;-1.2748,8.8547,0;3.8497,6.6082,0;3.5417,7.5613,0;3.0399,6.019,0;2.5373,7.561,0;2.232,6.6085,0;-.8699,9.769,0;-2.4095,6.623,0;-2.919,7.9423,0;2.5981,3.5104,0;0,3.0104,0;-1.0903,7.1325,0;1.7321,4.0104,0;-2.0047,7.5374,0;2.232,4.8764,0;.6319,7.317,0;.732,5.7425,0;-.0694,5.7333,0;.866,5.5104,0;-2.2691,8.7481,0;6.0712,1.5052,0;0,4.0104,0;-.6854,8.0469,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.328,4.0129,0;3.0278,1.761,0;5.6315,3.2616,0;4.3303,1.0078,0;4.3066,6.8111,0;4.0996,6.1751,0;3.4897,8.0586,0;4.0309,7.6647,0;3.3744,5.6474,0;2.7049,5.6478,0;2.0479,7.6636,0;2.5888,8.0584,0;-1.3271,9.9715,0;-.4128,9.5666,0;-.6675,10.2262,0;-2.8667,6.8254,0;-1.9524,6.4206,0;-2.612,6.1658,0;-3.1215,7.4851,0;-2.7166,8.3994,0;-3.3762,8.1447,0;2.3481,3.0774,0;2.8481,3.9434,0;.5,3.0104,0;-.5,3.0104,0;-1.2927,6.6753,0;1.4821,3.5774,0;-1.8022,7.9946,0;2.732,4.8764,0;.5786,7.8142,0;6.5042,1.7552,0;
Duplicates	CHEMBL109065
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109065.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109065.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109065.sdf