CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106898 (7323)

Formula C₂₈H₄₀N₂O₇S

MW 548.69

InChIKey QASASJHSAQFNFG-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 4.3535

PSA 153.17

MR 147.243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.67296

PM7_Total_Energy_ev -6597.54449

PM7_Electronic_Energy_ev -72902.8221

PM7_Dipole_Debye 7.19564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 466.31

PM7_COSMO_Volue_cubic_ang 689.15

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 2.8445819382221176

OPENEYE_Name [4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] 2-methylpropanoate

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

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

InChI 1/C28H40N2O7S/c1-7-36-26(34)22(16-20-10-12-21(13-11-20)37-25(33)18(4)5)29-27(35)28(14-8-9-15-28)30-24(32)23(17(2)3)38-19(6)31/h10-13,17-18,22-23H,7-9,14-16H2,1-6H3,(H,29,35)(H,30,32)/f/h29-30H

InChI_3D 1S/C28H40N2O7S/c1-7-36-26(34)22(16-20-10-12-21(13-11-20)37-25(33)18(4)5)29-27(35)28(14-8-9-15-28)30-24(32)23(17(2)3)38-19(6)31/h10-13,17-18,22-23H,7-9,14-16H2,1-6H3,(H,29,35)(H,30,32)/t22-,23+/m0/s1

AuxInfo 1/1/N:18,21,22,19,20,17,24,12,13,1,2,3,4,14,15,23,28,26,11,5,6,27,25,8,9,10,7,16,29,30,35,32,33,34,31,37,36,38/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s7s14s15;s11;;;;;;s5;s18;s8;s9s19s20;s10s23;s21s22s25;s7s27;s8s16;d7;d8;d9;d10;d11;s6s9;s10s24;s11s25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.9513,-4.4498,0;-.866,3.5104,0;0,-3,0;-4.546,-7.0278,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-3.25,-2.866,0;-4.4395,-8.0221,0;2.5981,-2.5,0;-1.866,4.5104,0;.134,4.5104,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;1.7321,-3,0;-3.8447,-5.4441,0;-.866,4.5104,0;0,-2,0;-2.8504,-5.3375,0;-1,-2,0;-3.1435,-3.8603,0;-1,-3.7321,0;-4.8656,-4.0449,0;-1.7321,3.0104,0;-.866,-3.5,0;-5.4604,-6.6229,0;0,3.0104,0;.866,-3.5,0;-3.7382,-6.4384,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-4.9366,-8.0754,0;-3.9423,-7.9688,0;-4.3862,-8.5193,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;.634,4.5104,0;-2.2467,-6.2786,0;-3.241,-6.3851,0;-2.6906,-6.829,0;-1.9094,-4.7338,0;-1.359,-5.1777,0;-1.8028,-5.7281,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.3419,-5.4973,0;-.866,5.0104,0;.5,-2,0;-2.9037,-4.8404,0;-1.25,-1.567,0;-2.6863,-4.0628,0;

Duplicates CHEMBL106898

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106898.sdf

Formula	C₂₈H₄₀N₂O₇S
MW	548.69
InChIKey	QASASJHSAQFNFG-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	4.3535
PSA	153.17
MR	147.243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.67296
PM7_Total_Energy_ev	-6597.54449
PM7_Electronic_Energy_ev	-72902.8221
PM7_Dipole_Debye	7.19564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	466.31
PM7_COSMO_Volue_cubic_ang	689.15
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	2.8445819382221176
OPENEYE_Name	[4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] 2-methylpropanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OC(=O)C(C)C
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)C(C)C
InChI	1/C28H40N2O7S/c1-7-36-26(34)22(16-20-10-12-21(13-11-20)37-25(33)18(4)5)29-27(35)28(14-8-9-15-28)30-24(32)23(17(2)3)38-19(6)31/h10-13,17-18,22-23H,7-9,14-16H2,1-6H3,(H,29,35)(H,30,32)/f/h29-30H
InChI_3D	1S/C28H40N2O7S/c1-7-36-26(34)22(16-20-10-12-21(13-11-20)37-25(33)18(4)5)29-27(35)28(14-8-9-15-28)30-24(32)23(17(2)3)38-19(6)31/h10-13,17-18,22-23H,7-9,14-16H2,1-6H3,(H,29,35)(H,30,32)/t22-,23+/m0/s1
AuxInfo	1/1/N:18,21,22,19,20,17,24,12,13,1,2,3,4,14,15,23,28,26,11,5,6,27,25,8,9,10,7,16,29,30,35,32,33,34,31,37,36,38/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s7s14s15;s11;;;;;;s5;s18;s8;s9s19s20;s10s23;s21s22s25;s7s27;s8s16;d7;d8;d9;d10;d11;s6s9;s10s24;s11s25;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-3.9513,-4.4498,0;-.866,3.5104,0;0,-3,0;-4.546,-7.0278,0;-4.0585,-1.465,0;-4.73,-2.2082,0;-3.1435,-1.8717,0;-4.2275,-3.078,0;-3.25,-2.866,0;-4.4395,-8.0221,0;2.5981,-2.5,0;-1.866,4.5104,0;.134,4.5104,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;1.7321,-3,0;-3.8447,-5.4441,0;-.866,4.5104,0;0,-2,0;-2.8504,-5.3375,0;-1,-2,0;-3.1435,-3.8603,0;-1,-3.7321,0;-4.8656,-4.0449,0;-1.7321,3.0104,0;-.866,-3.5,0;-5.4604,-6.6229,0;0,3.0104,0;.866,-3.5,0;-3.7382,-6.4384,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.1707,0;-3.8085,-1.032,0;-5.1346,-2.5019,0;-5.0642,-1.8363,0;-2.9888,-1.3962,0;-2.6545,-1.9762,0;-4.0717,-3.553,0;-4.684,-3.282,0;-4.9366,-8.0754,0;-3.9423,-7.9688,0;-4.3862,-8.5193,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;.634,4.5104,0;-2.2467,-6.2786,0;-3.241,-6.3851,0;-2.6906,-6.829,0;-1.9094,-4.7338,0;-1.359,-5.1777,0;-1.8028,-5.7281,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.3419,-5.4973,0;-.866,5.0104,0;.5,-2,0;-2.9037,-4.8404,0;-1.25,-1.567,0;-2.6863,-4.0628,0;
Duplicates	CHEMBL106898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106898.sdf