CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107296 (7777)

Formula C₂₇H₄₀N₂O₇S

MW 536.68

InChIKey OTSBCVQZLKRWEV-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 3.9044

PSA 156.33

MR 143.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.99513

PM7_Total_Energy_ev -6473.70056

PM7_Electronic_Energy_ev -71649.96913

PM7_Dipole_Debye 7.49767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 451.52

PM7_COSMO_Volue_cubic_ang 680.51

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.1866779156327545

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

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

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

InChI 1/C27H40N2O7S/c1-5-6-15-36-25(33)21(16-19-9-11-20(30)12-10-19)28-26(34)27(13-7-8-14-27)29-24(32)23(18(2)3)37-22(31)17-35-4/h9-12,18,21,23,30H,5-8,13-17H2,1-4H3,(H,28,34)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H40N2O7S/c1-5-6-15-36-25(33)21(16-19-9-11-20(30)12-10-19)28-26(34)27(13-7-8-14-27)29-24(32)23(18(2)3)37-22(31)17-35-4/h9-12,18,21,23,30H,5-8,13-17H2,1-4H3,(H,28,34)(H,29,32)/t21-,23+/m0/s1

AuxInfo 1/1/N:16,17,18,19,22,23,11,12,1,2,3,4,13,14,24,20,21,27,5,6,26,10,25,8,9,7,15,28,29,34,33,31,32,30,36,35,37/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;s5;s10;s16;s22;s23;s8;s9s20;s17s18s25;s7s26;s8s15;d7;d8;d9;d10;s6;s9s24;s19s21;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;3.0109,-3.3992,0;-1,-2,0;3.304,-4.8764,0;-.535,-5.3085,0;.2082,-5.98,0;-.1283,-4.3935,0;1.078,-5.4775,0;.866,-4.5,0;-5.5,-2.866,0;5.1061,-4.1804,0;4.893,-2.1918,0;3.6236,-7.8593,0;0,-1,0;3.4105,-5.8707,0;-4.5,-2.866,0;-3.5,-2.866,0;-2.5,-2.866,0;4.0053,-3.2926,0;0,-2,0;4.9996,-3.1861,0;0,-3,0;2.6061,-4.3135,0;1.7321,-3,0;2.4215,-2.5914,0;-1.5,-1.134,0;2.3896,-4.4715,0;0,3.0104,0;-1.5,-2.866,0;3.5171,-6.865,0;4.1118,-4.2869,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8293,-5.7128,0;-.968,-5.0585,0;.5019,-6.3846,0;-.1637,-6.3142,0;-.6038,-4.2388,0;-.0238,-3.9045,0;1.553,-5.3217,0;1.282,-5.934,0;-5.5,-3.366,0;-5.5,-2.366,0;-6,-2.866,0;4.609,-4.2337,0;5.6033,-4.1271,0;5.1594,-4.6776,0;5.3902,-2.1385,0;4.3959,-2.2451,0;4.8397,-1.6946,0;3.1265,-7.9126,0;3.6769,-8.3564,0;4.1208,-7.806,0;.5,-1,0;-.5,-1,0;2.9134,-5.9239,0;3.9077,-5.8174,0;-4.5,-2.366,0;-4.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;3.952,-2.7955,0;.5,-2,0;5.4967,-3.1328,0;-.433,-3.25,0;2.9008,-4.7175,0;-.433,3.2604,0;

Duplicates CHEMBL107296

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107296.sdf

Formula	C₂₇H₄₀N₂O₇S
MW	536.68
InChIKey	OTSBCVQZLKRWEV-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	3.9044
PSA	156.33
MR	143.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.99513
PM7_Total_Energy_ev	-6473.70056
PM7_Electronic_Energy_ev	-71649.96913
PM7_Dipole_Debye	7.49767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	451.52
PM7_COSMO_Volue_cubic_ang	680.51
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.1866779156327545
OPENEYE_Name	butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-2-(2-methoxyacetyl)sulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)COC)O
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)COC)Cc1ccc(cc1)O
InChI	1/C27H40N2O7S/c1-5-6-15-36-25(33)21(16-19-9-11-20(30)12-10-19)28-26(34)27(13-7-8-14-27)29-24(32)23(18(2)3)37-22(31)17-35-4/h9-12,18,21,23,30H,5-8,13-17H2,1-4H3,(H,28,34)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H40N2O7S/c1-5-6-15-36-25(33)21(16-19-9-11-20(30)12-10-19)28-26(34)27(13-7-8-14-27)29-24(32)23(18(2)3)37-22(31)17-35-4/h9-12,18,21,23,30H,5-8,13-17H2,1-4H3,(H,28,34)(H,29,32)/t21-,23+/m0/s1
AuxInfo	1/1/N:16,17,18,19,22,23,11,12,1,2,3,4,13,14,24,20,21,27,5,6,26,10,25,8,9,7,15,28,29,34,33,31,32,30,36,35,37/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;s5;s10;s16;s22;s23;s8;s9s20;s17s18s25;s7s26;s8s15;d7;d8;d9;d10;s6;s9s24;s19s21;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-3.5,0;3.0109,-3.3992,0;-1,-2,0;3.304,-4.8764,0;-.535,-5.3085,0;.2082,-5.98,0;-.1283,-4.3935,0;1.078,-5.4775,0;.866,-4.5,0;-5.5,-2.866,0;5.1061,-4.1804,0;4.893,-2.1918,0;3.6236,-7.8593,0;0,-1,0;3.4105,-5.8707,0;-4.5,-2.866,0;-3.5,-2.866,0;-2.5,-2.866,0;4.0053,-3.2926,0;0,-2,0;4.9996,-3.1861,0;0,-3,0;2.6061,-4.3135,0;1.7321,-3,0;2.4215,-2.5914,0;-1.5,-1.134,0;2.3896,-4.4715,0;0,3.0104,0;-1.5,-2.866,0;3.5171,-6.865,0;4.1118,-4.2869,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8293,-5.7128,0;-.968,-5.0585,0;.5019,-6.3846,0;-.1637,-6.3142,0;-.6038,-4.2388,0;-.0238,-3.9045,0;1.553,-5.3217,0;1.282,-5.934,0;-5.5,-3.366,0;-5.5,-2.366,0;-6,-2.866,0;4.609,-4.2337,0;5.6033,-4.1271,0;5.1594,-4.6776,0;5.3902,-2.1385,0;4.3959,-2.2451,0;4.8397,-1.6946,0;3.1265,-7.9126,0;3.6769,-8.3564,0;4.1208,-7.806,0;.5,-1,0;-.5,-1,0;2.9134,-5.9239,0;3.9077,-5.8174,0;-4.5,-2.366,0;-4.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-2.5,-2.366,0;-2.5,-3.366,0;3.952,-2.7955,0;.5,-2,0;5.4967,-3.1328,0;-.433,-3.25,0;2.9008,-4.7175,0;-.433,3.2604,0;
Duplicates	CHEMBL107296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107296.sdf