CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106466 (6819)

Formula C₂₆H₃₈N₂O₆S

MW 506.66

InChIKey OEQZEIQVQBKPKM-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 17

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 3.92

logP 4.2779

PSA 147.1

MR 137.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.60833

PM7_Total_Energy_ev -6029.45583

PM7_Electronic_Energy_ev -64880.641

PM7_Dipole_Debye 5.52883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 433.48

PM7_COSMO_Volue_cubic_ang 637.61

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 3.033483862243058

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

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

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

InChI 1/C26H38N2O6S/c1-5-6-15-34-24(32)21(16-19-9-11-20(30)12-10-19)27-25(33)26(13-7-8-14-26)28-23(31)22(17(2)3)35-18(4)29/h9-12,17,21-22,30H,5-8,13-16H2,1-4H3,(H,27,33)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H38N2O6S/c1-5-6-15-34-24(32)21(16-19-9-11-20(30)12-10-19)27-25(33)26(13-7-8-14-26)28-23(31)22(17(2)3)35-18(4)29/h9-12,17,21-22,30H,5-8,13-16H2,1-4H3,(H,27,33)(H,28,31)/t21-,22+/m0/s1

AuxInfo 1/1/N:17,18,19,16,21,22,11,12,1,2,3,4,13,14,23,20,26,10,5,6,25,24,8,9,7,15,27,28,32,33,30,31,29,34,35/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;s5;s17;s21;s22;s8;s9s20;s18s19s24;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;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-1.884,0;3.8714,-4.2134,0;0,-3.75,0;2.7439,-6.6069,0;4.0585,-.4829,0;4.73,-1.2262,0;3.1435,-.8896,0;4.2275,-2.0959,0;3.25,-1.884,0;2.6374,-7.6012,0;-4.3301,-2.25,0;4.6526,-6.3086,0;5.7534,-5.4208,0;0,-1.75,0;-3.4641,-2.75,0;-2.5981,-3.25,0;-1.7321,-3.75,0;3.7648,-5.2077,0;0,-2.75,0;4.7591,-5.3143,0;1,-2.75,0;3.0635,-3.624,0;1,-1.0179,0;4.7857,-3.8086,0;.866,-4.25,0;1.9361,-6.0175,0;0,3.0104,0;-.866,-4.25,0;3.6583,-6.2021,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-.1887,0;3.8085,-.0499,0;5.1346,-1.5199,0;5.0642,-.8542,0;2.9888,-.4141,0;2.6545,-.9942,0;4.0717,-2.571,0;4.684,-2.3,0;2.1402,-7.548,0;3.1345,-7.6545,0;2.5841,-8.0984,0;-4.5801,-2.683,0;-4.0801,-1.817,0;-4.7631,-2,0;5.1497,-6.3619,0;4.1554,-6.2553,0;4.5993,-6.8057,0;5.8067,-4.9237,0;6.2506,-5.4741,0;5.7002,-5.918,0;-.5,-1.75,0;.5,-1.75,0;-3.2141,-2.317,0;-3.7141,-3.183,0;-2.3481,-2.817,0;-2.8481,-3.683,0;-1.4821,-3.317,0;-1.9821,-4.183,0;3.2677,-5.1545,0;-.5,-2.75,0;4.8124,-4.8171,0;1.25,-3.183,0;2.6064,-3.8265,0;-.433,3.2604,0;

Duplicates CHEMBL106466

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106466.sdf

Formula	C₂₆H₃₈N₂O₆S
MW	506.66
InChIKey	OEQZEIQVQBKPKM-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	17
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	3.92
logP	4.2779
PSA	147.1
MR	137.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.60833
PM7_Total_Energy_ev	-6029.45583
PM7_Electronic_Energy_ev	-64880.641
PM7_Dipole_Debye	5.52883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	433.48
PM7_COSMO_Volue_cubic_ang	637.61
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	3.033483862243058
OPENEYE_Name	butyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)O
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)O
InChI	1/C26H38N2O6S/c1-5-6-15-34-24(32)21(16-19-9-11-20(30)12-10-19)27-25(33)26(13-7-8-14-26)28-23(31)22(17(2)3)35-18(4)29/h9-12,17,21-22,30H,5-8,13-16H2,1-4H3,(H,27,33)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H38N2O6S/c1-5-6-15-34-24(32)21(16-19-9-11-20(30)12-10-19)27-25(33)26(13-7-8-14-26)28-23(31)22(17(2)3)35-18(4)29/h9-12,17,21-22,30H,5-8,13-16H2,1-4H3,(H,27,33)(H,28,31)/t21-,22+/m0/s1
AuxInfo	1/1/N:17,18,19,16,21,22,11,12,1,2,3,4,13,14,23,20,26,10,5,6,25,24,8,9,7,15,27,28,32,33,30,31,29,34,35/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;s5;s17;s21;s22;s8;s9s20;s18s19s24;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;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s33;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-1.884,0;3.8714,-4.2134,0;0,-3.75,0;2.7439,-6.6069,0;4.0585,-.4829,0;4.73,-1.2262,0;3.1435,-.8896,0;4.2275,-2.0959,0;3.25,-1.884,0;2.6374,-7.6012,0;-4.3301,-2.25,0;4.6526,-6.3086,0;5.7534,-5.4208,0;0,-1.75,0;-3.4641,-2.75,0;-2.5981,-3.25,0;-1.7321,-3.75,0;3.7648,-5.2077,0;0,-2.75,0;4.7591,-5.3143,0;1,-2.75,0;3.0635,-3.624,0;1,-1.0179,0;4.7857,-3.8086,0;.866,-4.25,0;1.9361,-6.0175,0;0,3.0104,0;-.866,-4.25,0;3.6583,-6.2021,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-.1887,0;3.8085,-.0499,0;5.1346,-1.5199,0;5.0642,-.8542,0;2.9888,-.4141,0;2.6545,-.9942,0;4.0717,-2.571,0;4.684,-2.3,0;2.1402,-7.548,0;3.1345,-7.6545,0;2.5841,-8.0984,0;-4.5801,-2.683,0;-4.0801,-1.817,0;-4.7631,-2,0;5.1497,-6.3619,0;4.1554,-6.2553,0;4.5993,-6.8057,0;5.8067,-4.9237,0;6.2506,-5.4741,0;5.7002,-5.918,0;-.5,-1.75,0;.5,-1.75,0;-3.2141,-2.317,0;-3.7141,-3.183,0;-2.3481,-2.817,0;-2.8481,-3.683,0;-1.4821,-3.317,0;-1.9821,-4.183,0;3.2677,-5.1545,0;-.5,-2.75,0;4.8124,-4.8171,0;1.25,-3.183,0;2.6064,-3.8265,0;-.433,3.2604,0;
Duplicates	CHEMBL106466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106466.sdf