CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110329 (11164)

Formula C₂₉H₄₀N₂O₉S

MW 592.7

InChIKey ISEAKLZLSWXZBJ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 82

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.57

logP 3.6507

PSA 179.47

MR 153.335

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.82047

PM7_Total_Energy_ev -7310.85289

PM7_Electronic_Energy_ev -81286.02985

PM7_Dipole_Debye 6.80036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 492.72

PM7_COSMO_Volue_cubic_ang 728.51

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.8539768683274023

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

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

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

InChI 1/C29H40N2O9S/c1-6-38-23(33)17-24(34)40-21-12-10-20(11-13-21)16-22(27(36)39-7-2)30-28(37)29(14-8-9-15-29)31-26(35)25(18(3)4)41-19(5)32/h10-13,18,22,25H,6-9,14-17H2,1-5H3,(H,30,37)(H,31,35)/f/h30-31H

InChI_3D 1S/C29H40N2O9S/c1-6-38-23(33)17-24(34)40-21-12-10-20(11-13-21)16-22(27(36)39-7-2)30-28(37)29(14-8-9-15-29)31-26(35)25(18(3)4)41-19(5)32/h10-13,18,22,25H,6-9,14-17H2,1-5H3,(H,30,37)(H,31,35)/t22-,25+/m0/s1

AuxInfo 1/1/N:19,20,21,22,18,25,26,13,14,1,2,3,4,15,16,23,24,29,12,5,6,28,10,9,27,8,11,7,17,30,31,37,35,34,33,36,32,39,40,38,41/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s13;s14;s7s15s16;s12;;;;;s5;s9s10;s19;s20;s8;s11s23;s21s22s27;s7s28;s8s17;d7;d8;d9;d10;d11;d12;s6s9;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/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;-.866,5.5104,0;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;-1.7321,8.0104,0;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;-.866,4.5104,0;-1.7321,7.0104,0;1.7321,-3,0;-3.8447,-5.4441,0;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;0,6.0104,0;-.866,-3.5,0;-5.4604,-6.6229,0;0,3.0104,0;-1.7321,6.0104,0;.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;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-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;-1.366,4.5104,0;-.366,4.5104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.3419,-5.4973,0;.5,-2,0;-2.9037,-4.8404,0;-1.25,-1.567,0;-2.6863,-4.0628,0;

Duplicates CHEMBL110329

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110329.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110329.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110329.sdf

Formula	C₂₉H₄₀N₂O₉S
MW	592.7
InChIKey	ISEAKLZLSWXZBJ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	82
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.57
logP	3.6507
PSA	179.47
MR	153.335
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.82047
PM7_Total_Energy_ev	-7310.85289
PM7_Electronic_Energy_ev	-81286.02985
PM7_Dipole_Debye	6.80036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	492.72
PM7_COSMO_Volue_cubic_ang	728.51
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.8539768683274023
OPENEYE_Name	~{O}3-[4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] ~{O}1-ethyl propanedioate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OC(=O)CC(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)CC(=O)OCC
InChI	1/C29H40N2O9S/c1-6-38-23(33)17-24(34)40-21-12-10-20(11-13-21)16-22(27(36)39-7-2)30-28(37)29(14-8-9-15-29)31-26(35)25(18(3)4)41-19(5)32/h10-13,18,22,25H,6-9,14-17H2,1-5H3,(H,30,37)(H,31,35)/f/h30-31H
InChI_3D	1S/C29H40N2O9S/c1-6-38-23(33)17-24(34)40-21-12-10-20(11-13-21)16-22(27(36)39-7-2)30-28(37)29(14-8-9-15-29)31-26(35)25(18(3)4)41-19(5)32/h10-13,18,22,25H,6-9,14-17H2,1-5H3,(H,30,37)(H,31,35)/t22-,25+/m0/s1
AuxInfo	1/1/N:19,20,21,22,18,25,26,13,14,1,2,3,4,15,16,23,24,29,12,5,6,28,10,9,27,8,11,7,17,30,31,37,35,34,33,36,32,39,40,38,41/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s13;s14;s7s15s16;s12;;;;;s5;s9s10;s19;s20;s8;s11s23;s21s22s27;s7s28;s8s17;d7;d8;d9;d10;d11;d12;s6s9;s10s25;s11s26;s12s27;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;/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;-.866,5.5104,0;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;-1.7321,8.0104,0;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;-.866,4.5104,0;-1.7321,7.0104,0;1.7321,-3,0;-3.8447,-5.4441,0;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;0,6.0104,0;-.866,-3.5,0;-5.4604,-6.6229,0;0,3.0104,0;-1.7321,6.0104,0;.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;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-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;-1.366,4.5104,0;-.366,4.5104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;1.4821,-2.567,0;1.9821,-3.433,0;-4.3419,-5.4973,0;.5,-2,0;-2.9037,-4.8404,0;-1.25,-1.567,0;-2.6863,-4.0628,0;
Duplicates	CHEMBL110329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110329.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110329.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110329.sdf