CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106037 (6328)

Formula C₂₇H₃₈N₂O₇S

MW 534.67

InChIKey WPLMMKJNEHUFQY-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 76

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 3.99

logP 4.1075

PSA 153.17

MR 142.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.96313

PM7_Total_Energy_ev -6447.56526

PM7_Electronic_Energy_ev -69956.20732

PM7_Dipole_Debye 7.01576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 450.65

PM7_COSMO_Volue_cubic_ang 664.06

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 2.867824914332979

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

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

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

InChI 1/C27H38N2O7S/c1-6-22(31)36-20-12-10-19(11-13-20)16-21(25(33)35-7-2)28-26(34)27(14-8-9-15-27)29-24(32)23(17(3)4)37-18(5)30/h10-13,17,21,23H,6-9,14-16H2,1-5H3,(H,28,34)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H38N2O7S/c1-6-22(31)36-20-12-10-19(11-13-20)16-21(25(33)35-7-2)28-26(34)27(14-8-9-15-27)29-24(32)23(17(3)4)37-18(5)30/h10-13,17,21,23H,6-9,14-16H2,1-5H3,(H,28,34)(H,29,32)/t21-,23+/m0/s1

AuxInfo 1/1/N:18,19,20,21,17,23,24,12,13,1,2,3,4,14,15,22,27,11,5,6,26,9,25,8,10,7,16,28,29,34,32,31,33,30,36,35,37/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s7s14s15;s11;;;;;s5;s9s18;s19;s8;s10s22;s20s21s25;s7s26;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;s23;s23;s24;s24;s25;s26;s27;s28;s29;/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;-.866,5.5104,0;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;-.866,4.5104,0;1.7321,-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;-.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;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;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;1.4821,-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 CHEMBL106037

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106037.sdf

Formula	C₂₇H₃₈N₂O₇S
MW	534.67
InChIKey	WPLMMKJNEHUFQY-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	76
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	3.99
logP	4.1075
PSA	153.17
MR	142.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.96313
PM7_Total_Energy_ev	-6447.56526
PM7_Electronic_Energy_ev	-69956.20732
PM7_Dipole_Debye	7.01576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	450.65
PM7_COSMO_Volue_cubic_ang	664.06
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	2.867824914332979
OPENEYE_Name	ethyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-propanoyloxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OC(=O)CC
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
InChI	1/C27H38N2O7S/c1-6-22(31)36-20-12-10-19(11-13-20)16-21(25(33)35-7-2)28-26(34)27(14-8-9-15-27)29-24(32)23(17(3)4)37-18(5)30/h10-13,17,21,23H,6-9,14-16H2,1-5H3,(H,28,34)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H38N2O7S/c1-6-22(31)36-20-12-10-19(11-13-20)16-21(25(33)35-7-2)28-26(34)27(14-8-9-15-27)29-24(32)23(17(3)4)37-18(5)30/h10-13,17,21,23H,6-9,14-16H2,1-5H3,(H,28,34)(H,29,32)/t21-,23+/m0/s1
AuxInfo	1/1/N:18,19,20,21,17,23,24,12,13,1,2,3,4,14,15,22,27,11,5,6,26,9,25,8,10,7,16,28,29,34,32,31,33,30,36,35,37/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s7s14s15;s11;;;;;s5;s9s18;s19;s8;s10s22;s20s21s25;s7s26;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;s23;s23;s24;s24;s25;s26;s27;s28;s29;/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;-.866,5.5104,0;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;-.866,4.5104,0;1.7321,-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;-.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;-1.366,5.5104,0;-.366,5.5104,0;-.866,6.0104,0;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;1.4821,-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	CHEMBL106037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106037.sdf