CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105833 (6079)

Formula C₂₈H₄₀N₂O₆S

MW 532.69

InChIKey VOVTWSRGQFKJIY-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 16

Unbranched_Chain 3

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 4.33

logP 4.668

PSA 147.1

MR 145.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.49039

PM7_Total_Energy_ev -6302.10506

PM7_Electronic_Energy_ev -70050.48585

PM7_Dipole_Debye 5.94322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 446.22

PM7_COSMO_Volue_cubic_ang 674.7

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 2.938844357628534

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

SMILES c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C3CCCC3)O

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C1CCCC1)Cc1ccc(cc1)O

InChI 1/C28H40N2O6S/c1-4-36-25(33)22(17-19-11-13-21(31)14-12-19)29-27(35)28(15-7-8-16-28)30-24(32)23(18(2)3)37-26(34)20-9-5-6-10-20/h11-14,18,20,22-23,31H,4-10,15-17H2,1-3H3,(H,29,35)(H,30,32)/f/h29-30H

InChI_3D 1S/C28H40N2O6S/c1-4-36-25(33)22(17-19-11-13-21(31)14-12-19)29-27(35)28(15-7-8-16-28)30-24(32)23(18(2)3)37-26(34)20-9-5-6-10-20/h11-14,18,20,22-23,31H,4-10,15-17H2,1-3H3,(H,29,35)(H,30,32)/t22-,23+/m0/s1

AuxInfo 1/1/N:21,22,23,25,11,12,13,14,15,16,1,2,3,4,17,18,24,28,5,19,6,27,26,9,10,8,7,20,29,30,35,33,34,32,31,36,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;;s13;s11;s12;s13;s14;s8s15s16;s7s17s18;;;;s5;s21;s9;s10s24;s22s23s26;s7s27;s9s20;d7;d8;d9;d10;s6;s10s25;s8s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;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;-4.4661,-7.7735,0;-3.8714,-5.1955,0;0,-3,0;-5.5866,-10.4668,0;-4.7761,-11.0552,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-5.2797,-9.5136,0;-3.9648,-10.463,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-4.2797,-9.5136,0;-3.25,-2.866,0;2.5981,-2.5,0;-2.664,-7.0776,0;-1.7762,-5.9767,0;0,-1,0;1.7321,-3,0;-3.7648,-6.1898,0;0,-2,0;-2.7705,-6.0833,0;-1,-2,0;-3.0635,-4.6061,0;-1,-3.7321,0;-5.3805,-7.3686,0;-4.7857,-4.7906,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-3.6583,-7.1841,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8361,-10.9001,0;-6.0438,-10.2643,0;-4.4409,-11.4262,0;-5.1102,-11.4271,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-5.7689,-9.4105,0;-5.2279,-9.0163,0;-3.509,-10.2574,0;-3.7133,-10.8951,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-3.791,-9.4076,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-3.1611,-7.1308,0;-2.1668,-7.0243,0;-2.6107,-7.5747,0;-1.7229,-6.4739,0;-1.8295,-5.4796,0;-1.2791,-5.9234,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.262,-6.2431,0;.5,-2,0;-2.8238,-5.5861,0;-1.25,-1.567,0;-2.6064,-4.8085,0;-.433,3.2604,0;

Duplicates CHEMBL105833

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105833.sdf

Formula	C₂₈H₄₀N₂O₆S
MW	532.69
InChIKey	VOVTWSRGQFKJIY-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	16
Unbranched_Chain	3
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	4.33
logP	4.668
PSA	147.1
MR	145.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.49039
PM7_Total_Energy_ev	-6302.10506
PM7_Electronic_Energy_ev	-70050.48585
PM7_Dipole_Debye	5.94322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	446.22
PM7_COSMO_Volue_cubic_ang	674.7
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	2.938844357628534
OPENEYE_Name	ethyl (2~{S})-2-[[1-[[(2~{R})-2-(cyclopentanecarbonylsulfanyl)-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C3CCCC3)O
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C1CCCC1)Cc1ccc(cc1)O
InChI	1/C28H40N2O6S/c1-4-36-25(33)22(17-19-11-13-21(31)14-12-19)29-27(35)28(15-7-8-16-28)30-24(32)23(18(2)3)37-26(34)20-9-5-6-10-20/h11-14,18,20,22-23,31H,4-10,15-17H2,1-3H3,(H,29,35)(H,30,32)/f/h29-30H
InChI_3D	1S/C28H40N2O6S/c1-4-36-25(33)22(17-19-11-13-21(31)14-12-19)29-27(35)28(15-7-8-16-28)30-24(32)23(18(2)3)37-26(34)20-9-5-6-10-20/h11-14,18,20,22-23,31H,4-10,15-17H2,1-3H3,(H,29,35)(H,30,32)/t22-,23+/m0/s1
AuxInfo	1/1/N:21,22,23,25,11,12,13,14,15,16,1,2,3,4,17,18,24,28,5,19,6,27,26,9,10,8,7,20,29,30,35,33,34,32,31,36,37/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;;s13;s11;s12;s13;s14;s8s15s16;s7s17s18;;;;s5;s21;s9;s10s24;s22s23s26;s7s27;s9s20;d7;d8;d9;d10;s6;s10s25;s8s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;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;-4.4661,-7.7735,0;-3.8714,-5.1955,0;0,-3,0;-5.5866,-10.4668,0;-4.7761,-11.0552,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-5.2797,-9.5136,0;-3.9648,-10.463,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-4.2797,-9.5136,0;-3.25,-2.866,0;2.5981,-2.5,0;-2.664,-7.0776,0;-1.7762,-5.9767,0;0,-1,0;1.7321,-3,0;-3.7648,-6.1898,0;0,-2,0;-2.7705,-6.0833,0;-1,-2,0;-3.0635,-4.6061,0;-1,-3.7321,0;-5.3805,-7.3686,0;-4.7857,-4.7906,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-3.6583,-7.1841,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8361,-10.9001,0;-6.0438,-10.2643,0;-4.4409,-11.4262,0;-5.1102,-11.4271,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-5.7689,-9.4105,0;-5.2279,-9.0163,0;-3.509,-10.2574,0;-3.7133,-10.8951,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-3.791,-9.4076,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-3.1611,-7.1308,0;-2.1668,-7.0243,0;-2.6107,-7.5747,0;-1.7229,-6.4739,0;-1.8295,-5.4796,0;-1.2791,-5.9234,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.262,-6.2431,0;.5,-2,0;-2.8238,-5.5861,0;-1.25,-1.567,0;-2.6064,-4.8085,0;-.433,3.2604,0;
Duplicates	CHEMBL105833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105833.sdf