CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106702_p7 (7095)

Formula C₂₆H₄₀N₃O₆S

MW 522.68

InChIKey PEQOVTRBIWDTCF-YAVHJFDANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 1.6223

PSA 151.54

MR 141.921

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.13673

PM7_Total_Energy_ev -6235.68909

PM7_Electronic_Energy_ev -67481.18199

PM7_Dipole_Debye 16.5734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.909

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 456.13

PM7_COSMO_Volue_cubic_ang 664.48

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 11.909

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -7.9655

PM7_Electronigativity_ev 7.9655

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 8.044781317357677

OPENEYE_Name [2-[(1~{R})-1-[[1-[[(1~{S})-2-ethoxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]cyclopentyl]carbamoyl]-2-methyl-propyl]sulfanyl-2-oxo-ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C[NH+](C)C)O

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C[NH+](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)/p+1/fC26H40N3O6S/h27-29H/q+1

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)/p+1/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.616,0;-3.8714,-5.9455,0;0,-3.75,0;-2.7439,-8.339,0;-4.0585,-2.215,0;-4.73,-2.9582,0;-3.1435,-2.6217,0;-4.2275,-3.828,0;-3.25,-3.616,0;2.5981,-3.25,0;-4.6526,-8.0406,0;-5.7534,-7.1529,0;-3.5251,-10.4341,0;-2.4243,-11.3219,0;0,-1.75,0;-2.6374,-9.3333,0;1.7321,-3.75,0;-3.7648,-6.9398,0;0,-2.75,0;-4.7591,-7.0463,0;-1,-2.75,0;-3.0635,-5.3561,0;-2.5308,-10.3276,0;-1,-4.4821,0;-4.7857,-5.5406,0;-.866,-4.25,0;-1.9361,-7.7496,0;0,3.0104,0;.866,-4.25,0;-3.6583,-7.9341,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.9207,0;-3.8085,-1.782,0;-5.1346,-3.2519,0;-5.0642,-2.5863,0;-2.9888,-2.1462,0;-2.6545,-2.7262,0;-4.0717,-4.303,0;-4.684,-4.032,0;2.8481,-3.683,0;2.3481,-2.817,0;3.0311,-3,0;-4.1554,-7.9874,0;-5.1497,-8.0939,0;-4.5993,-8.5378,0;-5.7002,-7.65,0;-5.8067,-6.6557,0;-6.2506,-7.2062,0;-3.4719,-10.9313,0;-3.5784,-9.937,0;-4.0223,-10.4874,0;-1.9271,-11.2686,0;-2.9214,-11.3752,0;-2.371,-11.8191,0;.5,-1.75,0;-.5,-1.75,0;-2.1402,-9.28,0;-3.1345,-9.3866,0;1.4821,-3.317,0;1.9821,-4.183,0;-3.2677,-6.8865,0;.5,-2.75,0;-4.8124,-6.5492,0;-1.25,-2.317,0;-2.6064,-5.5585,0;-.433,3.2604,0;-2.0337,-10.2743,0;

Duplicates CHEMBL106702_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p7.sdf

Formula	C₂₆H₄₀N₃O₆S
MW	522.68
InChIKey	PEQOVTRBIWDTCF-YAVHJFDANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	1.6223
PSA	151.54
MR	141.921
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.13673
PM7_Total_Energy_ev	-6235.68909
PM7_Electronic_Energy_ev	-67481.18199
PM7_Dipole_Debye	16.5734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.909
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	456.13
PM7_COSMO_Volue_cubic_ang	664.48
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	11.909
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-7.9655
PM7_Electronigativity_ev	7.9655
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	8.044781317357677
OPENEYE_Name	[2-[(1~{R})-1-[[1-[[(1~{S})-2-ethoxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]cyclopentyl]carbamoyl]-2-methyl-propyl]sulfanyl-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C[NH+](C)C)O
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C[NH+](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)/p+1/fC26H40N3O6S/h27-29H/q+1
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)/p+1/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.616,0;-3.8714,-5.9455,0;0,-3.75,0;-2.7439,-8.339,0;-4.0585,-2.215,0;-4.73,-2.9582,0;-3.1435,-2.6217,0;-4.2275,-3.828,0;-3.25,-3.616,0;2.5981,-3.25,0;-4.6526,-8.0406,0;-5.7534,-7.1529,0;-3.5251,-10.4341,0;-2.4243,-11.3219,0;0,-1.75,0;-2.6374,-9.3333,0;1.7321,-3.75,0;-3.7648,-6.9398,0;0,-2.75,0;-4.7591,-7.0463,0;-1,-2.75,0;-3.0635,-5.3561,0;-2.5308,-10.3276,0;-1,-4.4821,0;-4.7857,-5.5406,0;-.866,-4.25,0;-1.9361,-7.7496,0;0,3.0104,0;.866,-4.25,0;-3.6583,-7.9341,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4628,-1.9207,0;-3.8085,-1.782,0;-5.1346,-3.2519,0;-5.0642,-2.5863,0;-2.9888,-2.1462,0;-2.6545,-2.7262,0;-4.0717,-4.303,0;-4.684,-4.032,0;2.8481,-3.683,0;2.3481,-2.817,0;3.0311,-3,0;-4.1554,-7.9874,0;-5.1497,-8.0939,0;-4.5993,-8.5378,0;-5.7002,-7.65,0;-5.8067,-6.6557,0;-6.2506,-7.2062,0;-3.4719,-10.9313,0;-3.5784,-9.937,0;-4.0223,-10.4874,0;-1.9271,-11.2686,0;-2.9214,-11.3752,0;-2.371,-11.8191,0;.5,-1.75,0;-.5,-1.75,0;-2.1402,-9.28,0;-3.1345,-9.3866,0;1.4821,-3.317,0;1.9821,-4.183,0;-3.2677,-6.8865,0;.5,-2.75,0;-4.8124,-6.5492,0;-1.25,-2.317,0;-2.6064,-5.5585,0;-.433,3.2604,0;-2.0337,-10.2743,0;
Duplicates	CHEMBL106702_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106702_p7.sdf