CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106702_p0 (7094)

Formula C₂₆H₃₉N₃O₆S

MW 521.67

InChIKey PEQOVTRBIWDTCF-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 3.0394

PSA 150.34

MR 140.663

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.04242

PM7_Total_Energy_ev -6228.31372

PM7_Electronic_Energy_ev -67799.27769

PM7_Dipole_Debye 7.70299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 444.84

PM7_COSMO_Volue_cubic_ang 664.76

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.129716954197546

OPENEYE_Name ethyl (2~{S})-2-[[1-[[(2~{R})-2-[2-(dimethylamino)acetyl]sulfanyl-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)CN(C)C)O

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

InChI 1/C26H39N3O6S/c1-6-35-24(33)20(15-18-9-11-19(30)12-10-18)27-25(34)26(13-7-8-14-26)28-23(32)22(17(2)3)36-21(31)16-29(4)5/h9-12,17,20,22,30H,6-8,13-16H2,1-5H3,(H,27,34)(H,28,32)/f/h27-28H

InChI_3D 1S/C26H39N3O6S/c1-6-35-24(33)20(15-18-9-11-19(30)12-10-18)27-25(34)26(13-7-8-14-26)28-23(32)22(17(2)3)36-21(31)16-29(4)5/h9-12,17,20,22,30H,6-8,13-16H2,1-5H3,(H,27,34)(H,28,32)/t20-,22+/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,23,11,12,1,2,3,4,13,14,21,22,26,5,6,25,10,24,8,9,7,15,27,28,29,34,33,31,32,30,35,36/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;;s5;s10;s16;s8;s9s21;s17s18s24;s7s25;s8s15;s19s20s22;d7;d8;d9;d10;s6;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;s34;/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;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;-7.1826,-6.8075,0;-6.4813,-5.2237,0;0,-1,0;-5.4604,-6.6229,0;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;-6.3748,-6.218,0;-1,-3.7321,0;-4.8656,-4.0449,0;-.866,-3.5,0;-4.4395,-8.0221,0;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;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-3.241,-6.3851,0;-2.2467,-6.2786,0;-2.6906,-6.829,0;-1.8028,-5.7281,0;-1.9094,-4.7338,0;-1.359,-5.1777,0;-6.8879,-7.2114,0;-7.4773,-6.4035,0;-7.5865,-7.1022,0;-6.9785,-5.277,0;-5.9841,-5.1704,0;-6.5346,-4.7266,0;.5,-1,0;-.5,-1,0;-5.2579,-6.1657,0;-5.6628,-7.0801,0;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;-.433,3.2604,0;

Duplicates CHEMBL106702_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p0.sdf

Formula	C₂₆H₃₉N₃O₆S
MW	521.67
InChIKey	PEQOVTRBIWDTCF-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	3.0394
PSA	150.34
MR	140.663
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.04242
PM7_Total_Energy_ev	-6228.31372
PM7_Electronic_Energy_ev	-67799.27769
PM7_Dipole_Debye	7.70299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	444.84
PM7_COSMO_Volue_cubic_ang	664.76
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.129716954197546
OPENEYE_Name	ethyl (2~{S})-2-[[1-[[(2~{R})-2-[2-(dimethylamino)acetyl]sulfanyl-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)CN(C)C)O
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)CN(C)C)Cc1ccc(cc1)O
InChI	1/C26H39N3O6S/c1-6-35-24(33)20(15-18-9-11-19(30)12-10-18)27-25(34)26(13-7-8-14-26)28-23(32)22(17(2)3)36-21(31)16-29(4)5/h9-12,17,20,22,30H,6-8,13-16H2,1-5H3,(H,27,34)(H,28,32)/f/h27-28H
InChI_3D	1S/C26H39N3O6S/c1-6-35-24(33)20(15-18-9-11-19(30)12-10-18)27-25(34)26(13-7-8-14-26)28-23(32)22(17(2)3)36-21(31)16-29(4)5/h9-12,17,20,22,30H,6-8,13-16H2,1-5H3,(H,27,34)(H,28,32)/t20-,22+/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,23,11,12,1,2,3,4,13,14,21,22,26,5,6,25,10,24,8,9,7,15,27,28,29,34,33,31,32,30,35,36/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;;;;;;s5;s10;s16;s8;s9s21;s17s18s24;s7s25;s8s15;s19s20s22;d7;d8;d9;d10;s6;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;s34;/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;2.5981,-2.5,0;-2.7439,-6.3318,0;-1.8561,-5.231,0;-7.1826,-6.8075,0;-6.4813,-5.2237,0;0,-1,0;-5.4604,-6.6229,0;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;-6.3748,-6.218,0;-1,-3.7321,0;-4.8656,-4.0449,0;-.866,-3.5,0;-4.4395,-8.0221,0;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;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;-3.241,-6.3851,0;-2.2467,-6.2786,0;-2.6906,-6.829,0;-1.8028,-5.7281,0;-1.9094,-4.7338,0;-1.359,-5.1777,0;-6.8879,-7.2114,0;-7.4773,-6.4035,0;-7.5865,-7.1022,0;-6.9785,-5.277,0;-5.9841,-5.1704,0;-6.5346,-4.7266,0;.5,-1,0;-.5,-1,0;-5.2579,-6.1657,0;-5.6628,-7.0801,0;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;-.433,3.2604,0;
Duplicates	CHEMBL106702_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p0.sdf