CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108999 (9641)

Formula C₃₀H₃₈N₂O₆S

MW 554.7

InChIKey IDCMCAKWUYLEAA-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 4.981

PSA 136.1

MR 152.302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.85949

PM7_Total_Energy_ev -6519.61391

PM7_Electronic_Energy_ev -73158.33448

PM7_Dipole_Debye 7.15358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 465.06

PM7_COSMO_Volue_cubic_ang 697.11

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.988597740426056

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

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

Canonical_SMILES COc1ccc(cc1)C[C@@H](C(=O)OCc1ccccc1)NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C

InChI 1/C30H38N2O6S/c1-20(2)26(39-21(3)33)27(34)32-30(16-8-9-17-30)29(36)31-25(18-22-12-14-24(37-4)15-13-22)28(35)38-19-23-10-6-5-7-11-23/h5-7,10-15,20,25-26H,8-9,16-19H2,1-4H3,(H,31,36)(H,32,34)/f/h31-32H

InChI_3D 1S/C30H38N2O6S/c1-20(2)26(39-21(3)33)27(34)32-30(16-8-9-17-30)29(36)31-25(18-22-12-14-24(37-4)15-13-22)28(35)38-19-23-10-6-5-7-11-23/h5-7,10-15,20,25-26H,8-9,16-19H2,1-4H3,(H,31,36)(H,32,34)/t25-,26+/m0/s1

AuxInfo 1/1/N:23,24,22,25,1,2,3,17,18,4,5,6,7,8,9,19,20,26,27,30,16,10,11,12,29,28,14,15,13,21,31,32,36,34,35,33,37,38,39/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s17;s17;s18;s13s19s20;s16;;;;s10;s11;s14;s15s26;s23s24s28;s13s29;s14s21;d13;d14;d15;d16;s12s25;s15s27;s16s28;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;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;/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;6.9372,2.0052,0;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;6.6872,2.4382,0;7.1872,1.5722,0;7.3702,2.2552,0;2.8481,3.9434,0;2.3481,3.0774,0;.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;

Duplicates CHEMBL108999

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108999.sdf

Formula	C₃₀H₃₈N₂O₆S
MW	554.7
InChIKey	IDCMCAKWUYLEAA-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	4.981
PSA	136.1
MR	152.302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.85949
PM7_Total_Energy_ev	-6519.61391
PM7_Electronic_Energy_ev	-73158.33448
PM7_Dipole_Debye	7.15358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	465.06
PM7_COSMO_Volue_cubic_ang	697.11
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.988597740426056
OPENEYE_Name	benzyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILES	c1ccc(cc1)COC(=O)C(Cc2ccc(cc2)OC)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)OCc1ccccc1)NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C
InChI	1/C30H38N2O6S/c1-20(2)26(39-21(3)33)27(34)32-30(16-8-9-17-30)29(36)31-25(18-22-12-14-24(37-4)15-13-22)28(35)38-19-23-10-6-5-7-11-23/h5-7,10-15,20,25-26H,8-9,16-19H2,1-4H3,(H,31,36)(H,32,34)/f/h31-32H
InChI_3D	1S/C30H38N2O6S/c1-20(2)26(39-21(3)33)27(34)32-30(16-8-9-17-30)29(36)31-25(18-22-12-14-24(37-4)15-13-22)28(35)38-19-23-10-6-5-7-11-23/h5-7,10-15,20,25-26H,8-9,16-19H2,1-4H3,(H,31,36)(H,32,34)/t25-,26+/m0/s1
AuxInfo	1/1/N:23,24,22,25,1,2,3,17,18,4,5,6,7,8,9,19,20,26,27,30,16,10,11,12,29,28,14,15,13,21,31,32,36,34,35,33,37,38,39/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s17;s17;s18;s13s19s20;s16;;;;s10;s11;s14;s15s26;s23s24s28;s13s29;s14s21;d13;d14;d15;d16;s12s25;s15s27;s16s28;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;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;/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;6.9372,2.0052,0;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;6.6872,2.4382,0;7.1872,1.5722,0;7.3702,2.2552,0;2.8481,3.9434,0;2.3481,3.0774,0;.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;
Duplicates	CHEMBL108999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108999.sdf