CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105866 (6117)

Formula C₂₅H₃₆N₂O₆S

MW 492.63

InChIKey XQKYHOBJXJLRJA-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 1

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 3.47

logP 3.8862

PSA 147.1

MR 132.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.01311

PM7_Total_Energy_ev -5879.58053

PM7_Electronic_Energy_ev -61381.74855

PM7_Dipole_Debye 6.49147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 419.39

PM7_COSMO_Volue_cubic_ang 620.21

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 3.1599728287239204

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

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

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

InChI 1/C25H36N2O6S/c1-15(2)21(34-17(5)28)22(30)27-25(12-6-7-13-25)24(32)26-20(23(31)33-16(3)4)14-18-8-10-19(29)11-9-18/h8-11,15-16,20-21,29H,6-7,12-14H2,1-5H3,(H,26,32)(H,27,30)/f/h26-27H

InChI_3D 1S/C25H36N2O6S/c1-15(2)21(34-17(5)28)22(30)27-25(12-6-7-13-25)24(32)26-20(23(31)33-16(3)4)14-18-8-10-19(29)11-9-18/h8-11,15-16,20-21,29H,6-7,12-14H2,1-5H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1

AuxInfo 1/1/N:17,18,19,20,16,11,12,1,2,3,4,13,14,21,24,25,10,5,6,23,22,8,9,7,15,26,27,31,32,29,30,28,33,34/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;;s5;s8;s9s21;s17s18s22;s19s20;s7s23;s8s15;d7;d8;d9;d10;s6;s9s25;s10s22;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;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;1.5,-1.884,0;3.8714,-4.2134,0;0,-3.75,0;2.7439,-6.6069,0;4.0585,-.4829,0;4.73,-1.2262,0;3.1435,-.8896,0;4.2275,-2.0959,0;3.25,-1.884,0;2.6374,-7.6012,0;4.6526,-6.3086,0;5.7534,-5.4208,0;-2.5981,-3.25,0;-2.2321,-4.616,0;0,-1.75,0;3.7648,-5.2077,0;0,-2.75,0;4.7591,-5.3143,0;-1.7321,-3.75,0;1,-2.75,0;3.0635,-3.624,0;1,-1.0179,0;4.7857,-3.8086,0;.866,-4.25,0;1.9361,-6.0175,0;0,3.0104,0;-.866,-4.25,0;3.6583,-6.2021,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-.1887,0;3.8085,-.0499,0;5.1346,-1.5199,0;5.0642,-.8542,0;2.9888,-.4141,0;2.6545,-.9942,0;4.0717,-2.571,0;4.684,-2.3,0;2.1402,-7.548,0;3.1345,-7.6545,0;2.5841,-8.0984,0;5.1497,-6.3619,0;4.1554,-6.2553,0;4.5993,-6.8057,0;5.8067,-4.9237,0;6.2506,-5.4741,0;5.7002,-5.918,0;-2.8481,-3.683,0;-2.3481,-2.817,0;-3.0311,-3,0;-2.6651,-4.366,0;-1.799,-4.866,0;-2.4821,-5.049,0;-.5,-1.75,0;.5,-1.75,0;3.2677,-5.1545,0;-.5,-2.75,0;4.8124,-4.8171,0;-1.4821,-3.317,0;1.25,-3.183,0;2.6064,-3.8265,0;-.433,3.2604,0;

Duplicates CHEMBL105866

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105866.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105866.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105866.sdf

Formula	C₂₅H₃₆N₂O₆S
MW	492.63
InChIKey	XQKYHOBJXJLRJA-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	1
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	3.47
logP	3.8862
PSA	147.1
MR	132.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.01311
PM7_Total_Energy_ev	-5879.58053
PM7_Electronic_Energy_ev	-61381.74855
PM7_Dipole_Debye	6.49147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	419.39
PM7_COSMO_Volue_cubic_ang	620.21
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	3.1599728287239204
OPENEYE_Name	isopropyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OC(C)C)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)O
Canonical_SMILES	CC(OC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)O)C
InChI	1/C25H36N2O6S/c1-15(2)21(34-17(5)28)22(30)27-25(12-6-7-13-25)24(32)26-20(23(31)33-16(3)4)14-18-8-10-19(29)11-9-18/h8-11,15-16,20-21,29H,6-7,12-14H2,1-5H3,(H,26,32)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H36N2O6S/c1-15(2)21(34-17(5)28)22(30)27-25(12-6-7-13-25)24(32)26-20(23(31)33-16(3)4)14-18-8-10-19(29)11-9-18/h8-11,15-16,20-21,29H,6-7,12-14H2,1-5H3,(H,26,32)(H,27,30)/t20-,21+/m0/s1
AuxInfo	1/1/N:17,18,19,20,16,11,12,1,2,3,4,13,14,21,24,25,10,5,6,23,22,8,9,7,15,26,27,31,32,29,30,28,33,34/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s7s13s14;s10;;;;;s5;s8;s9s21;s17s18s22;s19s20;s7s23;s8s15;d7;d8;d9;d10;s6;s9s25;s10s22;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;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;1.5,-1.884,0;3.8714,-4.2134,0;0,-3.75,0;2.7439,-6.6069,0;4.0585,-.4829,0;4.73,-1.2262,0;3.1435,-.8896,0;4.2275,-2.0959,0;3.25,-1.884,0;2.6374,-7.6012,0;4.6526,-6.3086,0;5.7534,-5.4208,0;-2.5981,-3.25,0;-2.2321,-4.616,0;0,-1.75,0;3.7648,-5.2077,0;0,-2.75,0;4.7591,-5.3143,0;-1.7321,-3.75,0;1,-2.75,0;3.0635,-3.624,0;1,-1.0179,0;4.7857,-3.8086,0;.866,-4.25,0;1.9361,-6.0175,0;0,3.0104,0;-.866,-4.25,0;3.6583,-6.2021,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-.1887,0;3.8085,-.0499,0;5.1346,-1.5199,0;5.0642,-.8542,0;2.9888,-.4141,0;2.6545,-.9942,0;4.0717,-2.571,0;4.684,-2.3,0;2.1402,-7.548,0;3.1345,-7.6545,0;2.5841,-8.0984,0;5.1497,-6.3619,0;4.1554,-6.2553,0;4.5993,-6.8057,0;5.8067,-4.9237,0;6.2506,-5.4741,0;5.7002,-5.918,0;-2.8481,-3.683,0;-2.3481,-2.817,0;-3.0311,-3,0;-2.6651,-4.366,0;-1.799,-4.866,0;-2.4821,-5.049,0;-.5,-1.75,0;.5,-1.75,0;3.2677,-5.1545,0;-.5,-2.75,0;4.8124,-4.8171,0;-1.4821,-3.317,0;1.25,-3.183,0;2.6064,-3.8265,0;-.433,3.2604,0;
Duplicates	CHEMBL105866
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105866.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105866.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105866.sdf