CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106655 (7039)

Formula C₂₅H₃₄N₂O₆S

MW 490.61

InChIKey FGQGKFZHJSZJLN-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.6638

PSA 147.1

MR 132.486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.96048

PM7_Total_Energy_ev -5851.48441

PM7_Electronic_Energy_ev -60244.85591

PM7_Dipole_Debye 6.36943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 425.83

PM7_COSMO_Volue_cubic_ang 613.2

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 3.1448663985971703

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

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

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

InChI 1/C25H34N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h5,8-11,16,20-21,29H,1,6-7,12-15H2,2-4H3,(H,26,32)(H,27,30)/f/h26-27H

InChI_3D 1S/C25H34N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h5,8-11,16,20-21,29H,1,6-7,12-15H2,2-4H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1

AuxInfo 1/1/N:7,19,20,18,8,13,14,1,2,3,4,15,16,22,21,25,12,5,6,24,23,10,11,9,17,26,27,31,32,29,30,28,33,34/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;;s13;s13;s14;s9s15s16;s12;;;s5;s8;s10;s11s21;s19s20s23;s9s24;s10s17;d9;d10;d11;d12;s6;s11s22;s12s23;s1;s2;s3;s4;s7;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-3.7321,0;3.5,-2.866,0;-.866,-3.5,0;-2.4498,-5.9513,0;1,-2,0;-4.8433,-4.8238,0;.535,-6.0585,0;-.2082,-6.73,0;.1283,-5.1435,0;-1.078,-6.2275,0;-.866,-5.25,0;-5.8376,-4.7173,0;-4.5449,-6.7325,0;-3.6572,-7.8334,0;0,-1,0;2.5,-2.866,0;-3.4441,-5.8447,0;0,-2,0;-3.5506,-6.839,0;0,-3,0;-1.8603,-5.1435,0;-1.7321,-3,0;-2.0449,-6.8656,0;1.5,-1.134,0;-4.2538,-4.016,0;0,3.0104,0;1.5,-2.866,0;-4.4384,-5.7382,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5,-3.732,0;3.75,-4.1651,0;3.75,-2.433,0;.8293,-6.4628,0;.968,-5.8085,0;-.5019,-7.1346,0;.1637,-7.0642,0;.6038,-4.9888,0;.0238,-4.6545,0;-1.553,-6.0717,0;-1.282,-6.684,0;-5.7843,-4.2201,0;-5.8908,-5.2144,0;-6.3347,-4.664,0;-4.4916,-6.2353,0;-4.5982,-7.2297,0;-5.0421,-6.6792,0;-3.16,-7.8866,0;-3.7104,-8.3305,0;-4.1543,-7.7801,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;-3.3908,-5.3476,0;-.5,-2,0;-3.0535,-6.8923,0;.433,-3.25,0;-2.0628,-4.6863,0;-.433,3.2604,0;

Duplicates CHEMBL106655

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106655.sdf

Formula	C₂₅H₃₄N₂O₆S
MW	490.61
InChIKey	FGQGKFZHJSZJLN-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.6638
PSA	147.1
MR	132.486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.96048
PM7_Total_Energy_ev	-5851.48441
PM7_Electronic_Energy_ev	-60244.85591
PM7_Dipole_Debye	6.36943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	425.83
PM7_COSMO_Volue_cubic_ang	613.2
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	3.1448663985971703
OPENEYE_Name	allyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC=C)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)O
Canonical_SMILES	C=CCOC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C
InChI	1/C25H34N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h5,8-11,16,20-21,29H,1,6-7,12-15H2,2-4H3,(H,26,32)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H34N2O6S/c1-5-14-33-23(31)20(15-18-8-10-19(29)11-9-18)26-24(32)25(12-6-7-13-25)27-22(30)21(16(2)3)34-17(4)28/h5,8-11,16,20-21,29H,1,6-7,12-15H2,2-4H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1
AuxInfo	1/1/N:7,19,20,18,8,13,14,1,2,3,4,15,16,22,21,25,12,5,6,24,23,10,11,9,17,26,27,31,32,29,30,28,33,34/E:(2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;;;s13;s13;s14;s9s15s16;s12;;;s5;s8;s10;s11s21;s19s20s23;s9s24;s10s17;d9;d10;d11;d12;s6;s11s22;s12s23;s1;s2;s3;s4;s7;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4,-3.7321,0;3.5,-2.866,0;-.866,-3.5,0;-2.4498,-5.9513,0;1,-2,0;-4.8433,-4.8238,0;.535,-6.0585,0;-.2082,-6.73,0;.1283,-5.1435,0;-1.078,-6.2275,0;-.866,-5.25,0;-5.8376,-4.7173,0;-4.5449,-6.7325,0;-3.6572,-7.8334,0;0,-1,0;2.5,-2.866,0;-3.4441,-5.8447,0;0,-2,0;-3.5506,-6.839,0;0,-3,0;-1.8603,-5.1435,0;-1.7321,-3,0;-2.0449,-6.8656,0;1.5,-1.134,0;-4.2538,-4.016,0;0,3.0104,0;1.5,-2.866,0;-4.4384,-5.7382,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5,-3.732,0;3.75,-4.1651,0;3.75,-2.433,0;.8293,-6.4628,0;.968,-5.8085,0;-.5019,-7.1346,0;.1637,-7.0642,0;.6038,-4.9888,0;.0238,-4.6545,0;-1.553,-6.0717,0;-1.282,-6.684,0;-5.7843,-4.2201,0;-5.8908,-5.2144,0;-6.3347,-4.664,0;-4.4916,-6.2353,0;-4.5982,-7.2297,0;-5.0421,-6.6792,0;-3.16,-7.8866,0;-3.7104,-8.3305,0;-4.1543,-7.7801,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;-3.3908,-5.3476,0;-.5,-2,0;-3.0535,-6.8923,0;.433,-3.25,0;-2.0628,-4.6863,0;-.433,3.2604,0;
Duplicates	CHEMBL106655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106655.sdf