CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106198 (6510)

Formula C₂₇H₃₈N₂O₆S

MW 518.67

InChIKey AKCWSUVKFHWHAO-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

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 1

XLogP3 0

XLogP 4.08

logP 4.4204

PSA 147.1

MR 140.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.74788

PM7_Total_Energy_ev -6152.22277

PM7_Electronic_Energy_ev -66864.73555

PM7_Dipole_Debye 6.40497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 435.06

PM7_COSMO_Volue_cubic_ang 644.38

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 3.146966967421582

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

SMILES c1cc(ccc1CC(C(=O)OC2CCCC2)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C)O

Canonical_SMILES CC([C@H](C(=O)NC1(CCCC1)C(=O)N[C@H](C(=O)OC1CCCC1)Cc1ccc(cc1)O)SC(=O)C)C

InChI 1/C27H38N2O6S/c1-17(2)23(36-18(3)30)24(32)29-27(14-6-7-15-27)26(34)28-22(16-19-10-12-20(31)13-11-19)25(33)35-21-8-4-5-9-21/h10-13,17,21-23,31H,4-9,14-16H2,1-3H3,(H,28,34)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H38N2O6S/c1-17(2)23(36-18(3)30)24(32)29-27(14-6-7-15-27)26(34)28-22(16-19-10-12-20(31)13-11-19)25(33)35-21-8-4-5-9-21/h10-13,17,21-23,31H,4-9,14-16H2,1-3H3,(H,28,34)(H,29,32)/t22-,23+/m0/s1

AuxInfo 1/1/N:22,23,21,11,12,13,14,15,16,1,2,3,4,17,18,24,27,10,5,6,19,26,25,8,9,7,20,28,29,33,34,31,32,30,35,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;;s13;s11;s12;s13;s14;s15s16;s7s17s18;s10;;;s5;s8;s9s24;s22s23s25;s7s26;s8s20;d7;d8;d9;d10;s6;s9s19;s10s25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-1.884,0;-3.1214,-4.2134,0;1,-2.75,0;-1.9939,-6.6069,0;4.0585,-5.0171,0;4.73,-4.2738,0;-3.3085,-.4829,0;-3.98,-1.2262,0;3.1435,-4.6104,0;4.2275,-3.4041,0;-2.3935,-.8896,0;-3.4775,-2.0959,0;3.25,-3.616,0;-2.5,-1.884,0;-1.8874,-7.6012,0;-3.9026,-6.3086,0;-5.0034,-5.4208,0;0,-1.75,0;-3.0148,-5.2077,0;0,-2.75,0;-4.0091,-5.3143,0;-1,-2.75,0;-2.3135,-3.624,0;-1,-1.0179,0;-4.0357,-3.8086,0;1.5,-1.884,0;-1.1861,-6.0175,0;0,3.0104,0;1.5,-3.616,0;-2.9083,-6.2021,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-5.3113,0;3.8085,-5.4501,0;5.1346,-3.9801,0;5.0642,-4.6458,0;-3.7128,-.1887,0;-3.0585,-.0499,0;-4.3846,-1.5199,0;-4.3142,-.8542,0;2.9888,-5.0858,0;2.6545,-4.5058,0;4.0717,-2.929,0;4.684,-3.2,0;-2.2388,-.4142,0;-1.9045,-.9942,0;-3.3217,-2.571,0;-3.934,-2.3,0;3.1967,-3.1189,0;-1.3902,-7.548,0;-2.3845,-7.6545,0;-1.8341,-8.0984,0;-4.3997,-6.3619,0;-3.4054,-6.2553,0;-3.8493,-6.8058,0;-4.9502,-5.918,0;-5.5006,-5.4741,0;-5.0567,-4.9237,0;-.5,-1.75,0;.5,-1.75,0;-2.5177,-5.1545,0;0,-3.25,0;-4.0624,-4.8171,0;-1.25,-3.183,0;-1.8564,-3.8265,0;-.433,3.2604,0;

Duplicates CHEMBL106198

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106198.sdf

Formula	C₂₇H₃₈N₂O₆S
MW	518.67
InChIKey	AKCWSUVKFHWHAO-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
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	1
XLogP3	0
XLogP	4.08
logP	4.4204
PSA	147.1
MR	140.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.74788
PM7_Total_Energy_ev	-6152.22277
PM7_Electronic_Energy_ev	-66864.73555
PM7_Dipole_Debye	6.40497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	435.06
PM7_COSMO_Volue_cubic_ang	644.38
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	3.146966967421582
OPENEYE_Name	cyclopentyl (2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OC2CCCC2)NC(=O)C3(CCCC3)NC(=O)C(C(C)C)SC(=O)C)O
Canonical_SMILES	CC([C@H](C(=O)NC1(CCCC1)C(=O)N[C@H](C(=O)OC1CCCC1)Cc1ccc(cc1)O)SC(=O)C)C
InChI	1/C27H38N2O6S/c1-17(2)23(36-18(3)30)24(32)29-27(14-6-7-15-27)26(34)28-22(16-19-10-12-20(31)13-11-19)25(33)35-21-8-4-5-9-21/h10-13,17,21-23,31H,4-9,14-16H2,1-3H3,(H,28,34)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H38N2O6S/c1-17(2)23(36-18(3)30)24(32)29-27(14-6-7-15-27)26(34)28-22(16-19-10-12-20(31)13-11-19)25(33)35-21-8-4-5-9-21/h10-13,17,21-23,31H,4-9,14-16H2,1-3H3,(H,28,34)(H,29,32)/t22-,23+/m0/s1
AuxInfo	1/1/N:22,23,21,11,12,13,14,15,16,1,2,3,4,17,18,24,27,10,5,6,19,26,25,8,9,7,20,28,29,33,34,31,32,30,35,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;;s13;s11;s12;s13;s14;s15s16;s7s17s18;s10;;;s5;s8;s9s24;s22s23s25;s7s26;s8s20;d7;d8;d9;d10;s6;s9s19;s10s25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s29;s34;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-1.884,0;-3.1214,-4.2134,0;1,-2.75,0;-1.9939,-6.6069,0;4.0585,-5.0171,0;4.73,-4.2738,0;-3.3085,-.4829,0;-3.98,-1.2262,0;3.1435,-4.6104,0;4.2275,-3.4041,0;-2.3935,-.8896,0;-3.4775,-2.0959,0;3.25,-3.616,0;-2.5,-1.884,0;-1.8874,-7.6012,0;-3.9026,-6.3086,0;-5.0034,-5.4208,0;0,-1.75,0;-3.0148,-5.2077,0;0,-2.75,0;-4.0091,-5.3143,0;-1,-2.75,0;-2.3135,-3.624,0;-1,-1.0179,0;-4.0357,-3.8086,0;1.5,-1.884,0;-1.1861,-6.0175,0;0,3.0104,0;1.5,-3.616,0;-2.9083,-6.2021,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4628,-5.3113,0;3.8085,-5.4501,0;5.1346,-3.9801,0;5.0642,-4.6458,0;-3.7128,-.1887,0;-3.0585,-.0499,0;-4.3846,-1.5199,0;-4.3142,-.8542,0;2.9888,-5.0858,0;2.6545,-4.5058,0;4.0717,-2.929,0;4.684,-3.2,0;-2.2388,-.4142,0;-1.9045,-.9942,0;-3.3217,-2.571,0;-3.934,-2.3,0;3.1967,-3.1189,0;-1.3902,-7.548,0;-2.3845,-7.6545,0;-1.8341,-8.0984,0;-4.3997,-6.3619,0;-3.4054,-6.2553,0;-3.8493,-6.8058,0;-4.9502,-5.918,0;-5.5006,-5.4741,0;-5.0567,-4.9237,0;-.5,-1.75,0;.5,-1.75,0;-2.5177,-5.1545,0;0,-3.25,0;-4.0624,-4.8171,0;-1.25,-3.183,0;-1.8564,-3.8265,0;-.433,3.2604,0;
Duplicates	CHEMBL106198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106198.sdf