CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107395 (7891)

Formula C₂₆H₃₈N₂O₆S

MW 506.66

InChIKey ZORRGSHZQNQEMY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.1908

PSA 136.1

MR 137.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.06151

PM7_Total_Energy_ev -6028.9976

PM7_Electronic_Energy_ev -64251.10129

PM7_Dipole_Debye 4.10905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 443.96

PM7_COSMO_Volue_cubic_ang 635.48

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 2.9287200786434013

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

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

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

InChI 1/C26H38N2O6S/c1-6-33-20-12-10-19(11-13-20)16-21(24(31)34-7-2)27-25(32)26(14-8-9-15-26)28-23(30)22(17(3)4)35-18(5)29/h10-13,17,21-22H,6-9,14-16H2,1-5H3,(H,27,32)(H,28,30)/f/h27-28H

InChI_3D 1S/C26H38N2O6S/c1-6-33-20-12-10-19(11-13-20)16-21(24(31)34-7-2)27-25(32)26(14-8-9-15-26)28-23(30)22(17(3)4)35-18(5)29/h10-13,17,21-22H,6-9,14-16H2,1-5H3,(H,27,32)(H,28,30)/t21-,22+/m0/s1

AuxInfo 1/1/N:17,18,19,20,16,22,23,11,12,1,2,3,4,13,14,21,26,10,5,6,25,24,8,9,7,15,27,28,32,30,31,29,33,34,35/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;;s5;s17;s18;s8;s9s21;s19s20s24;s7s25;s8s15;d7;d8;d9;d10;s6s22;s9s23;s10s24;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;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;/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;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;-1.7321,4.0104,0;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;-.866,3.5104,0;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;-.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;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;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;-.616,3.9434,0;-1.116,3.0774,0;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 CHEMBL107395

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107395.sdf

Formula	C₂₆H₃₈N₂O₆S
MW	506.66
InChIKey	ZORRGSHZQNQEMY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.1908
PSA	136.1
MR	137.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.06151
PM7_Total_Energy_ev	-6028.9976
PM7_Electronic_Energy_ev	-64251.10129
PM7_Dipole_Debye	4.10905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	443.96
PM7_COSMO_Volue_cubic_ang	635.48
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	2.9287200786434013
OPENEYE_Name	ethyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-ethoxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OCC
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OCC
InChI	1/C26H38N2O6S/c1-6-33-20-12-10-19(11-13-20)16-21(24(31)34-7-2)27-25(32)26(14-8-9-15-26)28-23(30)22(17(3)4)35-18(5)29/h10-13,17,21-22H,6-9,14-16H2,1-5H3,(H,27,32)(H,28,30)/f/h27-28H
InChI_3D	1S/C26H38N2O6S/c1-6-33-20-12-10-19(11-13-20)16-21(24(31)34-7-2)27-25(32)26(14-8-9-15-26)28-23(30)22(17(3)4)35-18(5)29/h10-13,17,21-22H,6-9,14-16H2,1-5H3,(H,27,32)(H,28,30)/t21-,22+/m0/s1
AuxInfo	1/1/N:17,18,19,20,16,22,23,11,12,1,2,3,4,13,14,21,26,10,5,6,25,24,8,9,7,15,27,28,32,30,31,29,33,34,35/E:(3,4)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;;s5;s17;s18;s8;s9s21;s19s20s24;s7s25;s8s15;d7;d8;d9;d10;s6s22;s9s23;s10s24;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;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;/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;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;-1.7321,4.0104,0;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;0,-1,0;-.866,3.5104,0;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;-.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;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;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;-.616,3.9434,0;-1.116,3.0774,0;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	CHEMBL107395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107395.sdf